1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea

C16H18N4S2 — CID 971947

IUPAC1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea
SMILESCc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H18N4S2/c1-12-6-5-9-14(10-12)18-16(22)20-19-15(21)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyFTNDDDBPZLMNHS-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.86
Rot. Bonds3

About 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea

1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea (PubChem CID 971947) has the molecular formula C16H18N4S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea
PubChem CID971947
Molecular FormulaC16H18N4S2
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Name1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea
SMILESCc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H18N4S2/c1-12-6-5-9-14(10-12)18-16(22)20-19-15(21)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyFTNDDDBPZLMNHS-UHFFFAOYSA-N
XLogP2.86
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.86
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
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
1-Benzyl-3-phenyl-2-thiourea
CID 668300
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
5-Ethyl-1-(3-methylphenyl)-1,3,5-triazinane-2-thione
CID 751654
1-(Dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731352
1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
Mls002920709
CID 5209753

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea (CID 971947) is 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea is Cc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is FTNDDDBPZLMNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S2/c1-12-6-5-9-14(10-12)18-16(22)20-19-15(21)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea?
1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 330.48 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 971947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).