5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid

C14H18N4O2S — CID 169361128

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
SMILESCCN(CC)c1ccc(/N=C(/NC#N)SC)cc1C(=O)O
InChIInChI=1S/C14H18N4O2S/c1-4-18(5-2)12-7-6-10(8-11(12)13(19)20)17-14(21-3)16-9-15/h6-8H,4-5H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyLXDDMBBNORODDC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.65
Rot. Bonds5

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid (PubChem CID 169361128) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
PubChem CID169361128
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
SMILESCCN(CC)c1ccc(/N=C(/NC#N)SC)cc1C(=O)O
InChIInChI=1S/C14H18N4O2S/c1-4-18(5-2)12-7-6-10(8-11(12)13(19)20)17-14(21-3)16-9-15/h6-8H,4-5H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyLXDDMBBNORODDC-UHFFFAOYSA-N
XLogP2.65
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N'-[3-(2-amino-2-oxoethyl)phenyl]-N-cyanocarbamimidothioate
CID 169361401

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid (CID 169361128) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid is CCN(CC)c1ccc(/N=C(/NC#N)SC)cc1C(=O)O.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid?
The InChIKey is LXDDMBBNORODDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-18(5-2)12-7-6-10(8-11(12)13(19)20)17-14(21-3)16-9-15/h6-8H,4-5H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid is sourced from PubChem (CID 169361128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).