1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

C16H19N5S2 — CID 5209753

IUPAC1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NNc2ccccc2)cc1C
InChIInChI=1S/C16H19N5S2/c1-11-8-9-14(10-12(11)2)17-15(22)19-21-16(23)20-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,22)(H2,20,21,23)
InChIKeyWVSPHRHPGDIFKT-UHFFFAOYSA-N
MW345.50 g/mol
LogP3.00
Rot. Bonds3

About 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 5209753) has the molecular formula C16H19N5S2 and a molecular weight of 345.50 g/mol. Its IUPAC name is 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID5209753
Molecular FormulaC16H19N5S2
Molecular Weight345.50 g/mol
Exact Mass345.11
IUPAC Name1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NNc2ccccc2)cc1C
InChIInChI=1S/C16H19N5S2/c1-11-8-9-14(10-12(11)2)17-15(22)19-21-16(23)20-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,22)(H2,20,21,23)
InChIKeyWVSPHRHPGDIFKT-UHFFFAOYSA-N
XLogP3.00
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (CID 5209753) is 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)NNc2ccccc2)cc1C.
What is the InChIKey of 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is WVSPHRHPGDIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S2/c1-11-8-9-14(10-12(11)2)17-15(22)19-21-16(23)20-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,22)(H2,20,21,23).
What are the key properties of 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 345.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 5209753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).