4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide

C14H14BrNOS — CID 107033416

IUPAC4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H14BrNOS/c1-2-7-16(9-10-3-4-10)14(17)12-6-5-11(15)8-13(12)18/h1,5-6,8,10,18H,3-4,7,9H2
InChIKeyBAFLGGIHGBHSEH-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.22
Rot. Bonds4

About 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide

4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide (PubChem CID 107033416) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
PubChem CID107033416
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C14H14BrNOS/c1-2-7-16(9-10-3-4-10)14(17)12-6-5-11(15)8-13(12)18/h1,5-6,8,10,18H,3-4,7,9H2
InChIKeyBAFLGGIHGBHSEH-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410
2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 115532545
3-amino-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 114896710
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N-(cyclopropylmethyl)-2-hydroxy-4-methoxy-N-prop-2-ynylbenzamide
CID 115532759
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
2-amino-4-bromo-N-cyclopropyl-N-(cyclopropylmethyl)benzamide
CID 79723311
2-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 79714030

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide (CID 107033416) is 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide is C#CCN(CC1CC1)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide?
The InChIKey is BAFLGGIHGBHSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-2-7-16(9-10-3-4-10)14(17)12-6-5-11(15)8-13(12)18/h1,5-6,8,10,18H,3-4,7,9H2.
What are the key properties of 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide?
4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide has a molecular weight of 324.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide is sourced from PubChem (CID 107033416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).