1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

C17H20N4S2 — CID 8001105

IUPAC1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H20N4S2/c1-13-7-9-15(10-8-13)19-17(23)21-20-16(22)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCWZGERHXQWTHQF-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (PubChem CID 8001105) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
PubChem CID8001105
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H20N4S2/c1-13-7-9-15(10-8-13)19-17(23)21-20-16(22)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyCWZGERHXQWTHQF-UHFFFAOYSA-N
XLogP2.90
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.90
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-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)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-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 23821363
1-(5-methylpyridin-1-ium-2-yl)-3-(2-phenylethyl)thiourea
CID 4747254
1-(2-ethyl-6-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8559751
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (CID 8001105) is 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is Cc1ccc(NC(=S)NNC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The InChIKey is CWZGERHXQWTHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-13-7-9-15(10-8-13)19-17(23)21-20-16(22)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea has a molecular weight of 344.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8001105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).