1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea

C14H17Cl2N3OS — CID 3005934

IUPAC1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CCCCC1
InChIInChI=1S/C14H17Cl2N3OS/c15-10-6-7-12(11(16)8-10)17-14(21)19-18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)(H2,17,19,21)
InChIKeyOVLNJEVSSLCBNK-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.89
Rot. Bonds2

About 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea

1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 3005934) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
PubChem CID3005934
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CCCCC1
InChIInChI=1S/C14H17Cl2N3OS/c15-10-6-7-12(11(16)8-10)17-14(21)19-18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)(H2,17,19,21)
InChIKeyOVLNJEVSSLCBNK-UHFFFAOYSA-N
XLogP3.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.89
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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Related Compounds

1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
1-[(2-Chlorobenzoyl)amino]-3-(2-chlorophenyl)thiourea
CID 24819610
2-(cyclohexylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 3135493
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
N-{[(2-chlorophenyl)carbamothioyl]amino}cyclopropanecarboxamide
CID 717997
N-(((4-chlorophenyl)carbamothioyl)amino)-2-phenylacetamide
CID 848934
N-(4-chlorophenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 5195008
N-({[(2-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24818524
2-(4-Chlorobenzoyl)-N-phenylhydrazinecarbothioamide
CID 720654
2-(cyclopropylcarbonyl)-N-(2,4-dichlorophenyl)hydrazinecarbothioamide
CID 717795
1-(3,5-Dichlorophenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 44326255
1-[(2-Chlorobenzoyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 2796732

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea (CID 3005934) is 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is OVLNJEVSSLCBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c15-10-6-7-12(11(16)8-10)17-14(21)19-18-13(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 346.28 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 3005934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).