2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide

C14H11ClN4S2 — CID 107929062

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2c(Cl)ccc3nsnc23)c(C(N)=S)c1
InChIInChI=1S/C14H11ClN4S2/c1-7-2-4-10(8(6-7)14(16)20)17-12-9(15)3-5-11-13(12)19-21-18-11/h2-6,17H,1H3,(H2,16,20)
InChIKeyUGSXMSVIXGVDCU-UHFFFAOYSA-N
MW334.86 g/mol
LogP4.03
Rot. Bonds3

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107929062) has the molecular formula C14H11ClN4S2 and a molecular weight of 334.86 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide
PubChem CID107929062
Molecular FormulaC14H11ClN4S2
Molecular Weight334.86 g/mol
Exact Mass334.01
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2c(Cl)ccc3nsnc23)c(C(N)=S)c1
InChIInChI=1S/C14H11ClN4S2/c1-7-2-4-10(8(6-7)14(16)20)17-12-9(15)3-5-11-13(12)19-21-18-11/h2-6,17H,1H3,(H2,16,20)
InChIKeyUGSXMSVIXGVDCU-UHFFFAOYSA-N
XLogP4.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbothioamide
CID 65473796
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
CID 65473602
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 115507083
2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
CID 65474238
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
3,5-dichloro-6-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-2,6-diamine
CID 102758727

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide (CID 107929062) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide is Cc1ccc(Nc2c(Cl)ccc3nsnc23)c(C(N)=S)c1.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is UGSXMSVIXGVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S2/c1-7-2-4-10(8(6-7)14(16)20)17-12-9(15)3-5-11-13(12)19-21-18-11/h2-6,17H,1H3,(H2,16,20).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 334.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).