2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide

C15H19BrN2OS — CID 2375958

IUPAC2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide
SMILESCCCN(CC1CC1)C(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H19BrN2OS/c1-2-9-18(10-11-7-8-11)15(20)17-14(19)12-5-3-4-6-13(12)16/h3-6,11H,2,7-10H2,1H3,(H,17,19,20)
InChIKeyOMTGOCDMPHVFQT-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.59
Rot. Bonds5

About 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide

2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide (PubChem CID 2375958) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide
PubChem CID2375958
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide
SMILESCCCN(CC1CC1)C(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H19BrN2OS/c1-2-9-18(10-11-7-8-11)15(20)17-14(19)12-5-3-4-6-13(12)16/h3-6,11H,2,7-10H2,1H3,(H,17,19,20)
InChIKeyOMTGOCDMPHVFQT-UHFFFAOYSA-N
XLogP3.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide (CID 2375958) is 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide is CCCN(CC1CC1)C(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide?
The InChIKey is OMTGOCDMPHVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-2-9-18(10-11-7-8-11)15(20)17-14(19)12-5-3-4-6-13(12)16/h3-6,11H,2,7-10H2,1H3,(H,17,19,20).
What are the key properties of 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide?
2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide has a molecular weight of 355.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide is sourced from PubChem (CID 2375958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).