2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid

C11H10N4O4S — CID 169364527

IUPAC2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
SMILESCS/C(=N\c1c(C)cc([N+](=O)[O-])cc1C(=O)O)NC#N
InChIInChI=1S/C11H10N4O4S/c1-6-3-7(15(18)19)4-8(10(16)17)9(6)14-11(20-2)13-5-12/h3-4H,1-2H3,(H,13,14)(H,16,17)
InChIKeyBCHLTBMMRFUZTP-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.02
Rot. Bonds3

About 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid (PubChem CID 169364527) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
PubChem CID169364527
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
SMILESCS/C(=N\c1c(C)cc([N+](=O)[O-])cc1C(=O)O)NC#N
InChIInChI=1S/C11H10N4O4S/c1-6-3-7(15(18)19)4-8(10(16)17)9(6)14-11(20-2)13-5-12/h3-4H,1-2H3,(H,13,14)(H,16,17)
InChIKeyBCHLTBMMRFUZTP-UHFFFAOYSA-N
XLogP2.02
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-iodo-3-methylbenzoic acid
CID 169361906
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
3-methyl-5-nitrophthalic acid
CID 18429286

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid (CID 169364527) is 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid is CS/C(=N\c1c(C)cc([N+](=O)[O-])cc1C(=O)O)NC#N.
What is the InChIKey of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid?
The InChIKey is BCHLTBMMRFUZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-6-3-7(15(18)19)4-8(10(16)17)9(6)14-11(20-2)13-5-12/h3-4H,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid?
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid has a molecular weight of 294.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 169364527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).