1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

C14H15ClN4OS — CID 2327841

IUPAC1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyIFTBXUTUODBMNX-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.24
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (PubChem CID 2327841) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
PubChem CID2327841
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyIFTBXUTUODBMNX-UHFFFAOYSA-N
XLogP2.24
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.24
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-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-3-phenylurea
CID 1225228
1-(4-chlorophenyl)-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 9469008
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786332
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103983
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea
CID 2210659

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (CID 2327841) is 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The InChIKey is IFTBXUTUODBMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-19-8-2-3-12(19)9-13(20)17-18-14(21)16-11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea has a molecular weight of 322.82 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 2327841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).