1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

C17H20N4S — CID 7965693

IUPAC1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1cccnc1
InChIInChI=1S/C17H20N4S/c1-12(2)14-6-8-16(9-7-14)19-17(22)21-20-13(3)15-5-4-10-18-11-15/h4-12H,1-3H3,(H2,19,21,22)/b20-13-
InChIKeyUPJRSJCPSBHJGS-MOSHPQCFSA-N
MW312.44 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (PubChem CID 7965693) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
PubChem CID7965693
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1cccnc1
InChIInChI=1S/C17H20N4S/c1-12(2)14-6-8-16(9-7-14)19-17(22)21-20-13(3)15-5-4-10-18-11-15/h4-12H,1-3H3,(H2,19,21,22)/b20-13-
InChIKeyUPJRSJCPSBHJGS-MOSHPQCFSA-N
XLogP3.92
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 6035476
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
N-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 3265838
molecular hydrogen;2-[1-oxo-1-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]propan-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]propanamide
CID 172959555
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 9176321
N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
CID 930177
1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
CID 89279297

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (CID 7965693) is 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is C/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1cccnc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The InChIKey is UPJRSJCPSBHJGS-MOSHPQCFSA-N. The full InChI is InChI=1S/C17H20N4S/c1-12(2)14-6-8-16(9-7-14)19-17(22)21-20-13(3)15-5-4-10-18-11-15/h4-12H,1-3H3,(H2,19,21,22)/b20-13-.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea has a molecular weight of 312.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is sourced from PubChem (CID 7965693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).