N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide

C14H17BrN2OS — CID 81472167

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCC(N)=S)C2CC2)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-9-2-3-10(8-12(9)15)14(18)17(11-4-5-11)7-6-13(16)19/h2-3,8,11H,4-7H2,1H3,(H2,16,19)
InChIKeyPHYCSTGKJQOBHP-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.04
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide (PubChem CID 81472167) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
PubChem CID81472167
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCC(N)=S)C2CC2)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-9-2-3-10(8-12(9)15)14(18)17(11-4-5-11)7-6-13(16)19/h2-3,8,11H,4-7H2,1H3,(H2,16,19)
InChIKeyPHYCSTGKJQOBHP-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.04
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

3-bromo-N-(3-(tert-butylamino)propyl)benzamide
CID 78673861
3-bromo-N-cyclopropylbenzamide
CID 896152
3-bromo-N-isopropylbenzamide
CID 669311
3-bromo-N-pentan-3-ylbenzamide
CID 884947
(3-Bromo-4-methylphenyl)(pyrrolidin-1-yl)methanone
CID 833231
Azepan-1-yl(3-bromo-4-methylphenyl)methanone
CID 925975
N,N-diallyl-N'-(3-bromo-4-methylbenzoyl)thiourea
CID 1791967
N-[(allylamino)carbonothioyl]-3-bromo-4-methylbenzamide
CID 2235302
2-bromo-N-[cyclopropylmethyl(propyl)carbamothioyl]benzamide
CID 2375958
N-allyl-3-bromo-4-methylbenzamide
CID 2982332
3-bromo-N,N-diethyl-4-methylbenzamide
CID 730213
3-bromo-4-methyl-N-(1-phenylethyl)benzamide
CID 2924515

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide (CID 81472167) is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)N(CCC(N)=S)C2CC2)cc1Br.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide?
The InChIKey is PHYCSTGKJQOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9-2-3-10(8-12(9)15)14(18)17(11-4-5-11)7-6-13(16)19/h2-3,8,11H,4-7H2,1H3,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide has a molecular weight of 341.27 g/mol, XLogP of 3.04, 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)-3-bromo-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 81472167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).