1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea

C13H12ClN3OS — CID 2731729

IUPAC1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea
SMILESCn1cccc1C(=S)NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H12ClN3OS/c1-17-8-4-7-11(17)12(19)16-13(18)15-10-6-3-2-5-9(10)14/h2-8H,1H3,(H2,15,16,18,19)
InChIKeyMJGHDZPDQHVLPG-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.18
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea

1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea (PubChem CID 2731729) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea
PubChem CID2731729
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea
SMILESCn1cccc1C(=S)NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H12ClN3OS/c1-17-8-4-7-11(17)12(19)16-13(18)15-10-6-3-2-5-9(10)14/h2-8H,1H3,(H2,15,16,18,19)
InChIKeyMJGHDZPDQHVLPG-UHFFFAOYSA-N
XLogP3.18
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-3-(2-chlorophenyl)urea
CID 134087665
1-(2-chlorophenyl)-3-(ethylcarbamoyl)urea
CID 12876419
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2-chlorophenyl)urea
CID 61124006
1-(2-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909779
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
N-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxamide
CID 55131675
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
1-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051
O-methyl N-(2-chlorophenyl)carbamothioate
CID 2741365

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea?
The IUPAC name of 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea (CID 2731729) is 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea is Cn1cccc1C(=S)NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea?
The InChIKey is MJGHDZPDQHVLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17-8-4-7-11(17)12(19)16-13(18)15-10-6-3-2-5-9(10)14/h2-8H,1H3,(H2,15,16,18,19).
What are the key properties of 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea?
1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea has a molecular weight of 293.78 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1-methylpyrrole-2-carbothioyl)urea is sourced from PubChem (CID 2731729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).