4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid

C11H10ClN3O2S — CID 169364355

IUPAC4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
SMILESCS/C(=N\c1cc(Cl)c(C)cc1C(=O)O)NC#N
InChIInChI=1S/C11H10ClN3O2S/c1-6-3-7(10(16)17)9(4-8(6)12)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyFAEKXPTYMYNWRC-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.77
Rot. Bonds2

About 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid

4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid (PubChem CID 169364355) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
PubChem CID169364355
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
SMILESCS/C(=N\c1cc(Cl)c(C)cc1C(=O)O)NC#N
InChIInChI=1S/C11H10ClN3O2S/c1-6-3-7(10(16)17)9(4-8(6)12)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyFAEKXPTYMYNWRC-UHFFFAOYSA-N
XLogP2.77
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The IUPAC name of 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid (CID 169364355) is 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid.
What is the SMILES notation for 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The canonical SMILES for 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid is CS/C(=N\c1cc(Cl)c(C)cc1C(=O)O)NC#N.
What is the InChIKey of 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
The InChIKey is FAEKXPTYMYNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-6-3-7(10(16)17)9(4-8(6)12)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid?
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid has a molecular weight of 283.74 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid is sourced from PubChem (CID 169364355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).