1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea

C15H22N4S2 — CID 2223247

IUPAC1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H22N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyWKJAXTXVFWURFQ-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.99
Rot. Bonds2

About 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea

1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea (PubChem CID 2223247) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
PubChem CID2223247
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C15H22N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyWKJAXTXVFWURFQ-UHFFFAOYSA-N
XLogP2.99
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.99
H-Bond Donors ≤ 54
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

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
1-Benzyl-3-phenyl-2-thiourea
CID 668300
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
1-(Dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731352
1-Methyl-3-(4-methylphenyl)thiourea
CID 679503
1-Cyclopentyl-3-(4-methylphenyl)thiourea
CID 826710
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
1-Ethyl-3-(4-methylphenyl)thiourea
CID 4413304
4-(2-Methylphenyl)-3-thiosemicarbazide
CID 737133
Mls002920709
CID 5209753

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea (CID 2223247) is 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is WKJAXTXVFWURFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 322.50 g/mol, XLogP of 2.99, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).