2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid

C11H10IN3O2S — CID 169361906

IUPAC2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
SMILESCS/C(=N\c1c(C)cc(I)cc1C(=O)O)NC#N
InChIInChI=1S/C11H10IN3O2S/c1-6-3-7(12)4-8(10(16)17)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyZIHCDSUTTUWQML-UHFFFAOYSA-N
MW375.19 g/mol
LogP2.72
Rot. Bonds2

About 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid (PubChem CID 169361906) has the molecular formula C11H10IN3O2S and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
PubChem CID169361906
Molecular FormulaC11H10IN3O2S
Molecular Weight375.19 g/mol
Exact Mass374.95
IUPAC Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
SMILESCS/C(=N\c1c(C)cc(I)cc1C(=O)O)NC#N
InChIInChI=1S/C11H10IN3O2S/c1-6-3-7(12)4-8(10(16)17)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyZIHCDSUTTUWQML-UHFFFAOYSA-N
XLogP2.72
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169361500
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid?
The IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid (CID 169361906) is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid.
What is the SMILES notation for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid?
The canonical SMILES for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid is CS/C(=N\c1c(C)cc(I)cc1C(=O)O)NC#N.
What is the InChIKey of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid?
The InChIKey is ZIHCDSUTTUWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2S/c1-6-3-7(12)4-8(10(16)17)9(6)15-11(18-2)14-5-13/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid?
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid has a molecular weight of 375.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid is sourced from PubChem (CID 169361906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).