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

C21H22N4OS — CID 2728279

IUPAC1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H22N4OS/c1-14-4-10-18(11-5-14)22-21(27)24-23-20(26)17-8-12-19(13-9-17)25-15(2)6-7-16(25)3/h4-13H,1-3H3,(H,23,26)(H2,22,24,27)
InChIKeyFNIVNDDMOQEYIU-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.03
Rot. Bonds3

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

1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 2728279) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID2728279
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H22N4OS/c1-14-4-10-18(11-5-14)22-21(27)24-23-20(26)17-8-12-19(13-9-17)25-15(2)6-7-16(25)3/h4-13H,1-3H3,(H,23,26)(H2,22,24,27)
InChIKeyFNIVNDDMOQEYIU-UHFFFAOYSA-N
XLogP4.03
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
1-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 10088570
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
(Z)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 126381851
4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-diethylbenzamide
CID 40512293
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
2,2-dimethyl-N-[4-[[(4-methylbenzoyl)amino]carbamoyl]phenyl]propanamide
CID 1100701
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea (CID 2728279) is 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is FNIVNDDMOQEYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-4-10-18(11-5-14)22-21(27)24-23-20(26)17-8-12-19(13-9-17)25-15(2)6-7-16(25)3/h4-13H,1-3H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea?
1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 378.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 2728279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).