1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

C20H20N4OS — CID 7988164

IUPAC1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C20H20N4OS/c1-2-15-9-11-16(12-10-15)21-20(26)23-22-19(25)17-7-3-4-8-18(17)24-13-5-6-14-24/h3-14H,2H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyPCAMUWSVLUHGBM-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea

1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea (PubChem CID 7988164) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
PubChem CID7988164
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccccc2-n2cccc2)cc1
InChIInChI=1S/C20H20N4OS/c1-2-15-9-11-16(12-10-15)21-20(26)23-22-19(25)17-7-3-4-8-18(17)24-13-5-6-14-24/h3-14H,2H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyPCAMUWSVLUHGBM-UHFFFAOYSA-N
XLogP3.67
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 7988148
1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
CID 4774855
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
1-(4-ethylphenyl)-3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]thiourea
CID 8654610
N'-(2-methylsulfanylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 4807845
2-(carbamothioylamino)-N-(4-ethylphenyl)benzamide
CID 169357769
N'-(3-methylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 1481245
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
2-[2-[(4-ethylphenyl)carbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214150
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-[(4-methylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 22567008

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea (CID 7988164) is 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea is CCc1ccc(NC(=S)NNC(=O)c2ccccc2-n2cccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
The InChIKey is PCAMUWSVLUHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-2-15-9-11-16(12-10-15)21-20(26)23-22-19(25)17-7-3-4-8-18(17)24-13-5-6-14-24/h3-14H,2H2,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea?
1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea has a molecular weight of 364.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea is sourced from PubChem (CID 7988164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).