1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea

C21H27N7S2 — CID 3005018

IUPAC1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
SMILESCC(=NNC(=S)NCCCCNC(=S)NN=C(C)c1ccccn1)c1ccccc1
InChIInChI=1S/C21H27N7S2/c1-16(18-10-4-3-5-11-18)25-27-20(29)23-14-8-9-15-24-21(30)28-26-17(2)19-12-6-7-13-22-19/h3-7,10-13H,8-9,14-15H2,1-2H3,(H2,23,27,29)(H2,24,28,30)
InChIKeyRRCVTTIFYFLLQR-UHFFFAOYSA-N
MW441.63 g/mol
LogP2.94
Rot. Bonds9

About 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea

1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea (PubChem CID 3005018) has the molecular formula C21H27N7S2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea.

Molecular Properties

Compound Name1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
PubChem CID3005018
Molecular FormulaC21H27N7S2
Molecular Weight441.63 g/mol
Exact Mass441.18
IUPAC Name1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
SMILESCC(=NNC(=S)NCCCCNC(=S)NN=C(C)c1ccccn1)c1ccccc1
InChIInChI=1S/C21H27N7S2/c1-16(18-10-4-3-5-11-18)25-27-20(29)23-14-8-9-15-24-21(30)28-26-17(2)19-12-6-7-13-22-19/h3-7,10-13H,8-9,14-15H2,1-2H3,(H2,23,27,29)(H2,24,28,30)
InChIKeyRRCVTTIFYFLLQR-UHFFFAOYSA-N
XLogP2.94
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea?
The IUPAC name of 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea (CID 3005018) is 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea.
What is the SMILES notation for 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea?
The canonical SMILES for 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea is CC(=NNC(=S)NCCCCNC(=S)NN=C(C)c1ccccn1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea?
The InChIKey is RRCVTTIFYFLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7S2/c1-16(18-10-4-3-5-11-18)25-27-20(29)23-14-8-9-15-24-21(30)28-26-17(2)19-12-6-7-13-22-19/h3-7,10-13H,8-9,14-15H2,1-2H3,(H2,23,27,29)(H2,24,28,30).
What are the key properties of 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea?
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea has a molecular weight of 441.63 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea is sourced from PubChem (CID 3005018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).