2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide

C16H15N3O3S — CID 134024021

IUPAC2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
SMILESNC(=O)C(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(N)=O
InChIInChI=1S/C16H15N3O3S/c17-14(20)12(15(18)21)19-16(22)11-7-9-6-5-8-3-1-2-4-10(8)13(9)23-11/h1-4,7,12H,5-6H2,(H2,17,20)(H2,18,21)(H,19,22)
InChIKeyDLCXGCVBQVFBBT-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.58
Rot. Bonds4

About 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide

2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide (PubChem CID 134024021) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
PubChem CID134024021
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
SMILESNC(=O)C(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(N)=O
InChIInChI=1S/C16H15N3O3S/c17-14(20)12(15(18)21)19-16(22)11-7-9-6-5-8-3-1-2-4-10(8)13(9)23-11/h1-4,7,12H,5-6H2,(H2,17,20)(H2,18,21)(H,19,22)
InChIKeyDLCXGCVBQVFBBT-UHFFFAOYSA-N
XLogP0.58
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
1-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-propan-2-ylthiourea
CID 24559600
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42950887
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 97262414
N'-(3,4-dimethoxybenzoyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 25393836

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide (CID 134024021) is 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide is NC(=O)C(NC(=O)c1cc2c(s1)-c1ccccc1CC2)C(N)=O.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide?
The InChIKey is DLCXGCVBQVFBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c17-14(20)12(15(18)21)19-16(22)11-7-9-6-5-8-3-1-2-4-10(8)13(9)23-11/h1-4,7,12H,5-6H2,(H2,17,20)(H2,18,21)(H,19,22).
What are the key properties of 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide?
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide has a molecular weight of 329.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide is sourced from PubChem (CID 134024021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).