1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea

C20H21N3S — CID 8600237

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C20H21N3S/c1-14-6-4-5-7-19(14)22-20(24)21-17-10-12-18(13-11-17)23-15(2)8-9-16(23)3/h4-13H,1-3H3,(H2,21,22,24)
InChIKeyHMMRWOZWOVALAY-UHFFFAOYSA-N
MW335.48 g/mol
LogP5.21
Rot. Bonds3

About 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea (PubChem CID 8600237) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
PubChem CID8600237
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C20H21N3S/c1-14-6-4-5-7-19(14)22-20(24)21-17-10-12-18(13-11-17)23-15(2)8-9-16(23)3/h4-13H,1-3H3,(H2,21,22,24)
InChIKeyHMMRWOZWOVALAY-UHFFFAOYSA-N
XLogP5.21
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)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-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea
CID 2728279
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
CID 46398212
1-(2-methylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076552
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
CID 17264839
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea (CID 8600237) is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is HMMRWOZWOVALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-14-6-4-5-7-19(14)22-20(24)21-17-10-12-18(13-11-17)23-15(2)8-9-16(23)3/h4-13H,1-3H3,(H2,21,22,24).
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea?
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 335.48 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8600237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).