1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea

C18H18ClN3OS — CID 5195008

IUPAC1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
SMILESCc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)21-22-18(24)20-14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyQRJKLUZVWNTEEP-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea (PubChem CID 5195008) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
PubChem CID5195008
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
SMILESCc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)21-22-18(24)20-14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyQRJKLUZVWNTEEP-UHFFFAOYSA-N
XLogP3.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea (CID 5195008) is 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea is Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea?
The InChIKey is QRJKLUZVWNTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-11-2-4-12(5-3-11)15-10-16(15)17(23)21-22-18(24)20-14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea has a molecular weight of 359.88 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea is sourced from PubChem (CID 5195008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).