4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide

C11H11ClN4OS2 — CID 154297132

IUPAC4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide
SMILESCc1cc(N)ccc1S(=O)(=S)Nc1nccc(Cl)n1
InChIInChI=1S/C11H11ClN4OS2/c1-7-6-8(13)2-3-9(7)19(17,18)16-11-14-5-4-10(12)15-11/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeySABDEGQNUHNHKC-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.15
Rot. Bonds3

About 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide

4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide (PubChem CID 154297132) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide.

Molecular Properties

Compound Name4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide
PubChem CID154297132
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC Name4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide
SMILESCc1cc(N)ccc1S(=O)(=S)Nc1nccc(Cl)n1
InChIInChI=1S/C11H11ClN4OS2/c1-7-6-8(13)2-3-9(7)19(17,18)16-11-14-5-4-10(12)15-11/h2-6H,13H2,1H3,(H,14,15,16)
InChIKeySABDEGQNUHNHKC-UHFFFAOYSA-N
XLogP2.15
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-chloropyrimidin-2-yl)benzenesulfonamide
CID 114052205
(4-chloropyrimidin-2-yl)carbamic acid
CID 135282743
N-(4-chloropyrimidin-2-yl)-2-fluorobenzenesulfonamide
CID 114052249
4-amino-N-(2,6-dichloro-3-methylphenyl)-2-methylbenzenesulfonamide
CID 43258171
5-amino-N-(2-chloropyrimidin-4-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 116794695
4-amino-N-(2-chloropyrimidin-4-yl)-2-fluorobenzenesulfonamide
CID 116794707
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
5-amino-N-(4-chloropyrimidin-2-yl)pyridine-2-carboxamide
CID 114052185
4-chloro-N-(4-chloropyrimidin-2-yl)-2-methylbenzamide
CID 114052523
4-amino-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116786258
5-amino-2-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 29301609
N-(4-chloropyrimidin-2-yl)-1,1-dioxothiolane-3-sulfonamide
CID 114052602

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide?
The IUPAC name of 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide (CID 154297132) is 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide.
What is the SMILES notation for 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide?
The canonical SMILES for 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide is Cc1cc(N)ccc1S(=O)(=S)Nc1nccc(Cl)n1.
What is the InChIKey of 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide?
The InChIKey is SABDEGQNUHNHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c1-7-6-8(13)2-3-9(7)19(17,18)16-11-14-5-4-10(12)15-11/h2-6H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide?
4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide has a molecular weight of 314.82 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-chloropyrimidin-2-yl)-2-methylbenzenesulfonothioamide is sourced from PubChem (CID 154297132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).