4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid

C10H10N2O2S2 — CID 87454060

IUPAC4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid
SMILESNC(=S)C(C(N)=S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10N2O2S2/c11-8(15)7(9(12)16)5-1-3-6(4-2-5)10(13)14/h1-4,7H,(H2,11,15)(H2,12,16)(H,13,14)
InChIKeyNPTBPKZXVWIDEB-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.04
Rot. Bonds4

About 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid

4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid (PubChem CID 87454060) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid
PubChem CID87454060
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid
SMILESNC(=S)C(C(N)=S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H10N2O2S2/c11-8(15)7(9(12)16)5-1-3-6(4-2-5)10(13)14/h1-4,7H,(H2,11,15)(H2,12,16)(H,13,14)
InChIKeyNPTBPKZXVWIDEB-UHFFFAOYSA-N
XLogP1.04
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

terephthalic acid
CID 160582437
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
cobalt;nickel;terephthalic acid
CID 175016500
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid?
The IUPAC name of 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid (CID 87454060) is 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid?
The canonical SMILES for 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid is NC(=S)C(C(N)=S)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid?
The InChIKey is NPTBPKZXVWIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c11-8(15)7(9(12)16)5-1-3-6(4-2-5)10(13)14/h1-4,7H,(H2,11,15)(H2,12,16)(H,13,14).
What are the key properties of 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid?
4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid has a molecular weight of 254.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-diamino-1,3-bis(sulfanylidene)propan-2-yl]benzoic acid is sourced from PubChem (CID 87454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).