1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea

C17H20N4S2 — CID 935387

IUPAC1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C17H20N4S2/c1-11-4-7-14(8-5-11)18-16(22)20-21-17(23)19-15-9-6-12(2)10-13(15)3/h4-10H,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyMJPGJQKHNCYTBH-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.80
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea

1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea (PubChem CID 935387) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea
PubChem CID935387
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C17H20N4S2/c1-11-4-7-14(8-5-11)18-16(22)20-21-17(23)19-15-9-6-12(2)10-13(15)3/h4-10H,1-3H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyMJPGJQKHNCYTBH-UHFFFAOYSA-N
XLogP3.80
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.80
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-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]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-Bis(o-tolyl)thiourea
CID 688028
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
Carbanilide, 4-methylthio-
CID 853904
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
1-(2-Methylphenyl)-3-phenylthiourea
CID 792299
(2,4-Dimethylphenyl)thiourea
CID 2798617
4-(2-Methylphenyl)-3-thiosemicarbazide
CID 737133
Mls002920709
CID 5209753
4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 2777721
3-Amino-1-(2-(trifluoromethyl)phenyl)thiourea
CID 723187
3-Amino-1-(4-methylphenyl)thiourea
CID 737132

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea (CID 935387) is 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is MJPGJQKHNCYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-11-4-7-14(8-5-11)18-16(22)20-21-17(23)19-15-9-6-12(2)10-13(15)3/h4-10H,1-3H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea?
1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 344.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(4-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).