1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea

C54H81Br3N16OS4 — CID 158605972

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea
SMILESC.C.C.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCOCC1)Nc1ccc(Br)cn1.S=C(NCCc1ccccn1)Nc1ccccn1
InChIInChI=1S/2C13H19BrN4S.C13H14N4S.C12H17BrN4OS.3CH4/c2*14-11-4-5-12(16-10-11)17-13(19)15-6-9-18-7-2-1-3-8-18;18-13(17-12-6-2-4-9-15-12)16-10-7-11-5-1-3-8-14-11;13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17;;;/h2*4-5,10H,1-3,6-9H2,(H2,15,16,17,19);1-6,8-9H,7,10H2,(H2,15,16,17,18);1-2,9H,3-8H2,(H2,14,15,16,19);3*1H4
InChIKeyHWFOHSZGOHXPOJ-UHFFFAOYSA-N
MW1338.33 g/mol
LogP10.61
Rot. Bonds16

About 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 158605972) has the molecular formula C54H81Br3N16OS4 and a molecular weight of 1338.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID158605972
Molecular FormulaC54H81Br3N16OS4
Molecular Weight1338.33 g/mol
Exact Mass1334.32
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea
SMILESC.C.C.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCOCC1)Nc1ccc(Br)cn1.S=C(NCCc1ccccn1)Nc1ccccn1
InChIInChI=1S/2C13H19BrN4S.C13H14N4S.C12H17BrN4OS.3CH4/c2*14-11-4-5-12(16-10-11)17-13(19)15-6-9-18-7-2-1-3-8-18;18-13(17-12-6-2-4-9-15-12)16-10-7-11-5-1-3-8-14-11;13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17;;;/h2*4-5,10H,1-3,6-9H2,(H2,15,16,17,19);1-6,8-9H,7,10H2,(H2,15,16,17,18);1-2,9H,3-8H2,(H2,14,15,16,19);3*1H4
InChIKeyHWFOHSZGOHXPOJ-UHFFFAOYSA-N
XLogP10.61
TPSA179.64 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.33
LogP ≤ 510.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea with MolForge

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Related Compounds

1-(2-piperidin-1-ylethyl)-3-pyridin-2-ylthiourea
CID 3002933
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-pyridazin-3-yl-3-(2-pyridin-2-ylethyl)thiourea
CID 3002132
3-morpholin-4-yl-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 60649527
2-(4-morpholin-4-ylbutyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111059887
5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285375
2-(2-morpholin-4-ylethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119117134
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea (CID 158605972) is 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea is C.C.C.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCCCC1)Nc1ccc(Br)cn1.S=C(NCCN1CCOCC1)Nc1ccc(Br)cn1.S=C(NCCc1ccccn1)Nc1ccccn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HWFOHSZGOHXPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19BrN4S.C13H14N4S.C12H17BrN4OS.3CH4/c2*14-11-4-5-12(16-10-11)17-13(19)15-6-9-18-7-2-1-3-8-18;18-13(17-12-6-2-4-9-15-12)16-10-7-11-5-1-3-8-14-11;13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17;;;/h2*4-5,10H,1-3,6-9H2,(H2,15,16,17,19);1-6,8-9H,7,10H2,(H2,15,16,17,18);1-2,9H,3-8H2,(H2,14,15,16,19);3*1H4.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 1338.33 g/mol, XLogP of 10.61, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-morpholin-4-ylethyl)thiourea;bis(1-(5-bromo-2-pyridinyl)-3-(2-piperidin-1-ylethyl)thiourea);methane;1-pyridin-2-yl-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 158605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).