4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide

C13H17BrN2OS — CID 107024007

IUPAC4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2OS/c14-9-2-5-11(12(18)8-9)13(17)16-7-1-6-15-10-3-4-10/h2,5,8,10,15,18H,1,3-4,6-7H2,(H,16,17)
InChIKeyKJSUGRRLPAOHJY-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.61
Rot. Bonds6

About 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide

4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide (PubChem CID 107024007) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
PubChem CID107024007
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2OS/c14-9-2-5-11(12(18)8-9)13(17)16-7-1-6-15-10-3-4-10/h2,5,8,10,15,18H,1,3-4,6-7H2,(H,16,17)
InChIKeyKJSUGRRLPAOHJY-UHFFFAOYSA-N
XLogP2.61
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
5-bromo-N-[3-(cyclopropylamino)propyl]-2-iodobenzamide
CID 114032603
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
CID 107020528
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
CID 106212646
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
CID 107025667
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
2-bromo-N-[3-(cyclopropylamino)propyl]-3-methylbenzamide
CID 107983057
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 107030755

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide (CID 107024007) is 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide is O=C(NCCCNC1CC1)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide?
The InChIKey is KJSUGRRLPAOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-9-2-5-11(12(18)8-9)13(17)16-7-1-6-15-10-3-4-10/h2,5,8,10,15,18H,1,3-4,6-7H2,(H,16,17).
What are the key properties of 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide?
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107024007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).