2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide

C11H10ClN3S — CID 62497554

IUPAC2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cnn(-c2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C11H10ClN3S/c1-7-5-14-15(6-7)9-4-2-3-8(12)10(9)11(13)16/h2-6H,1H3,(H2,13,16)
InChIKeyDSHAZWFZJMQZAH-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.47
Rot. Bonds2

About 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide

2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 62497554) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide
PubChem CID62497554
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide
SMILESCc1cnn(-c2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C11H10ClN3S/c1-7-5-14-15(6-7)9-4-2-3-8(12)10(9)11(13)16/h2-6H,1H3,(H2,13,16)
InChIKeyDSHAZWFZJMQZAH-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide (CID 62497554) is 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide is Cc1cnn(-c2cccc(Cl)c2C(N)=S)c1.
What is the InChIKey of 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is DSHAZWFZJMQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7-5-14-15(6-7)9-4-2-3-8(12)10(9)11(13)16/h2-6H,1H3,(H2,13,16).
What are the key properties of 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide?
2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 251.74 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62497554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).