1-(2-chloroanilino)-3-methylthiourea

C8H10ClN3S — CID 4643719

IUPAC1-(2-chloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-5-3-2-4-6(7)9/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyOIYWJZFQKUMAQD-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.76
Rot. Bonds2

About 1-(2-chloroanilino)-3-methylthiourea

1-(2-chloroanilino)-3-methylthiourea (PubChem CID 4643719) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-chloroanilino)-3-methylthiourea
PubChem CID4643719
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name1-(2-chloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-5-3-2-4-6(7)9/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyOIYWJZFQKUMAQD-UHFFFAOYSA-N
XLogP1.76
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
((3-Chlorophenyl)amino)thiourea
CID 3584968
N1-(3-chlorophenyl)-2,2-dimethylhydrazine-1-carbothioamide
CID 2731351
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
1-(3-Chloroanilino)-4,5-dimethyl-imidazole-2-thiol
CID 3006086
N-(4-chlorophenyl)-2,2-dimethylhydrazinecarbothioamide
CID 838383
2-(2-Chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
CID 134149044
Semicarbazide, 4-allyl-1-phenyl-3-thio-
CID 3034516

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-3-methylthiourea?
The IUPAC name of 1-(2-chloroanilino)-3-methylthiourea (CID 4643719) is 1-(2-chloroanilino)-3-methylthiourea.
What is the SMILES notation for 1-(2-chloroanilino)-3-methylthiourea?
The canonical SMILES for 1-(2-chloroanilino)-3-methylthiourea is CNC(=S)NNc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-3-methylthiourea?
The InChIKey is OIYWJZFQKUMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-5-3-2-4-6(7)9/h2-5,11H,1H3,(H2,10,12,13).
What are the key properties of 1-(2-chloroanilino)-3-methylthiourea?
1-(2-chloroanilino)-3-methylthiourea has a molecular weight of 215.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-3-methylthiourea is sourced from PubChem (CID 4643719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).