1-(2-chlorophenyl)-3-methyl-1-sulfanylurea

C8H9ClN2OS — CID 88795277

IUPAC1-(2-chlorophenyl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccccc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-10-8(12)11(13)7-5-3-2-4-6(7)9/h2-5,13H,1H3,(H,10,12)
InChIKeyTUVAVCCCQJFDDK-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.33
Rot. Bonds1

About 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea

1-(2-chlorophenyl)-3-methyl-1-sulfanylurea (PubChem CID 88795277) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methyl-1-sulfanylurea
PubChem CID88795277
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name1-(2-chlorophenyl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccccc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-10-8(12)11(13)7-5-3-2-4-6(7)9/h2-5,13H,1H3,(H,10,12)
InChIKeyTUVAVCCCQJFDDK-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-3-methyl-1-sulfanylurea
CID 88795205
N-(2-chlorophenyl)-N-methylthiohydroxylamine
CID 89048584
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
1-(2,4-diethyl-5-methylphenyl)-3-methyl-1-sulfanylurea
CID 88791782
carbonic acid;N,N,2-trichloroaniline
CID 175495912
1-(3-chloro-2-hydroxyphenyl)-3-(2-phenylethyl)-1-sulfanylurea
CID 87656723
1-(3-chloro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 87656129
N-(2-chlorophenyl)-N-methylhydroxylamine
CID 87898260
S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
CID 12957837
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-methylacetamide
CID 846509
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
N-benzoyl-N-(2-chlorophenyl)benzamide
CID 10592933

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea?
The IUPAC name of 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea (CID 88795277) is 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea is CNC(=O)N(S)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea?
The InChIKey is TUVAVCCCQJFDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-10-8(12)11(13)7-5-3-2-4-6(7)9/h2-5,13H,1H3,(H,10,12).
What are the key properties of 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea?
1-(2-chlorophenyl)-3-methyl-1-sulfanylurea has a molecular weight of 216.69 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methyl-1-sulfanylurea is sourced from PubChem (CID 88795277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).