1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea

C16H18N4S2 — CID 8001043

IUPAC1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N4S2/c1-11-8-12(2)10-14(9-11)18-16(22)20-19-15(21)17-13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyBYLVBHCCEUTELS-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.49
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea

1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea (PubChem CID 8001043) has the molecular formula C16H18N4S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
PubChem CID8001043
Molecular FormulaC16H18N4S2
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Name1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N4S2/c1-11-8-12(2)10-14(9-11)18-16(22)20-19-15(21)17-13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyBYLVBHCCEUTELS-UHFFFAOYSA-N
XLogP3.49
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.49
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'}

Analyze 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
N'-(3,5-dimethylphenyl)-N-phenyloxamide
CID 44996455
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(methylamino)-3-phenylthiourea
CID 13456646
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea (CID 8001043) is 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea is Cc1cc(C)cc(NC(=S)NNC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea?
The InChIKey is BYLVBHCCEUTELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S2/c1-11-8-12(2)10-14(9-11)18-16(22)20-19-15(21)17-13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea?
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea has a molecular weight of 330.48 g/mol, XLogP of 3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea is sourced from PubChem (CID 8001043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).