N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide

C13H14BrClN2OS — CID 81294852

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide
SMILESNC(=S)CCN(C(=O)c1ccc(Br)c(Cl)c1)C1CC1
InChIInChI=1S/C13H14BrClN2OS/c14-10-4-1-8(7-11(10)15)13(18)17(9-2-3-9)6-5-12(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19)
InChIKeyWQDKMZHRJFJASU-UHFFFAOYSA-N
MW361.69 g/mol
LogP3.38
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide (PubChem CID 81294852) has the molecular formula C13H14BrClN2OS and a molecular weight of 361.69 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide
PubChem CID81294852
Molecular FormulaC13H14BrClN2OS
Molecular Weight361.69 g/mol
Exact Mass359.97
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide
SMILESNC(=S)CCN(C(=O)c1ccc(Br)c(Cl)c1)C1CC1
InChIInChI=1S/C13H14BrClN2OS/c14-10-4-1-8(7-11(10)15)13(18)17(9-2-3-9)6-5-12(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19)
InChIKeyWQDKMZHRJFJASU-UHFFFAOYSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
CID 54996849
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-4-chloro-N-cyclopropylbenzamide
CID 107987768
4-bromo-3-chloro-N-cyclopentyl-N-[2-(dimethylamino)ethyl]benzamide
CID 80999167
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropylthiophene-2-carboxamide
CID 55240299
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
CID 82103884
N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
CID 82771439
N-(3-amino-3-sulfanylidenepropyl)-N-cyclohexyl-4-methylbenzamide
CID 82103913
N-(3-amino-3-sulfanylidenepropyl)-2,5-dichloro-N-cyclopropylthiophene-3-carboxamide
CID 107961735
methyl 2-[(4-bromo-3-chlorobenzoyl)-cyclopentylamino]acetate
CID 80998116
3-amino-4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 61095056
N-(4-aminocyclohexyl)-3-bromo-4-chloro-N-propylbenzamide
CID 107990599

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide (CID 81294852) is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide is NC(=S)CCN(C(=O)c1ccc(Br)c(Cl)c1)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide?
The InChIKey is WQDKMZHRJFJASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2OS/c14-10-4-1-8(7-11(10)15)13(18)17(9-2-3-9)6-5-12(16)19/h1,4,7,9H,2-3,5-6H2,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide has a molecular weight of 361.69 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-3-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 81294852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).