1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide

C14H25Br2N5S — CID 12799010

IUPAC1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
SMILESBr.Br.CCN(CC)CCNC(=S)N/N=C(\C)c1ccccn1
InChIInChI=1S/C14H23N5S.2BrH/c1-4-19(5-2)11-10-16-14(20)18-17-12(3)13-8-6-7-9-15-13;;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18,20);2*1H/b17-12+;;
InChIKeyKMSABDDNXUJHEG-CWQUOYFRSA-N
MW455.26 g/mol
LogP2.77
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide

1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide (PubChem CID 12799010) has the molecular formula C14H25Br2N5S and a molecular weight of 455.26 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
PubChem CID12799010
Molecular FormulaC14H25Br2N5S
Molecular Weight455.26 g/mol
Exact Mass453.02
IUPAC Name1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
SMILESBr.Br.CCN(CC)CCNC(=S)N/N=C(\C)c1ccccn1
InChIInChI=1S/C14H23N5S.2BrH/c1-4-19(5-2)11-10-16-14(20)18-17-12(3)13-8-6-7-9-15-13;;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18,20);2*1H/b17-12+;;
InChIKeyKMSABDDNXUJHEG-CWQUOYFRSA-N
XLogP2.77
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide (CID 12799010) is 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide is Br.Br.CCN(CC)CCNC(=S)N/N=C(\C)c1ccccn1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide?
The InChIKey is KMSABDDNXUJHEG-CWQUOYFRSA-N. The full InChI is InChI=1S/C14H23N5S.2BrH/c1-4-19(5-2)11-10-16-14(20)18-17-12(3)13-8-6-7-9-15-13;;/h6-9H,4-5,10-11H2,1-3H3,(H2,16,18,20);2*1H/b17-12+;;.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide?
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide has a molecular weight of 455.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide is sourced from PubChem (CID 12799010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).