N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide

C13H18N2O2S — CID 107034658

IUPACN-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
SMILESCC(C)NC(=O)CCNC(=O)c1cccc(S)c1
InChIInChI=1S/C13H18N2O2S/c1-9(2)15-12(16)6-7-14-13(17)10-4-3-5-11(18)8-10/h3-5,8-9,18H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGVTHVNDFQVDWOI-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.62
Rot. Bonds5

About N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide

N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide (PubChem CID 107034658) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
PubChem CID107034658
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide
SMILESCC(C)NC(=O)CCNC(=O)c1cccc(S)c1
InChIInChI=1S/C13H18N2O2S/c1-9(2)15-12(16)6-7-14-13(17)10-4-3-5-11(18)8-10/h3-5,8-9,18H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGVTHVNDFQVDWOI-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
CID 115596261
2-fluoro-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-4-carboxamide
CID 113228858
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191435
3-chloro-4-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 103734931
N-(2-methoxypropyl)-3-sulfanylbenzamide
CID 107036660
N-decyl-3-sulfanylbenzamide
CID 107032454
3-[(3-acetylphenyl)carbamoylamino]-N-propan-2-ylpropanamide
CID 115581776
N-[3-oxo-3-(propan-2-ylamino)propyl]-4-propan-2-ylsulfonylbenzamide
CID 51089057
N-[3-(benzhydrylamino)-3-oxopropyl]-3-methylbenzamide
CID 2442272
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
2-iodo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 47165784
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
CID 51064933

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide?
The IUPAC name of N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide (CID 107034658) is N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide.
What is the SMILES notation for N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide?
The canonical SMILES for N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide is CC(C)NC(=O)CCNC(=O)c1cccc(S)c1.
What is the InChIKey of N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide?
The InChIKey is GVTHVNDFQVDWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)15-12(16)6-7-14-13(17)10-4-3-5-11(18)8-10/h3-5,8-9,18H,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide?
N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(propan-2-ylamino)propyl]-3-sulfanylbenzamide is sourced from PubChem (CID 107034658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).