N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide

C13H17BrN2OS — CID 81472234

IUPACN-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(N)=S)C(C)C)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)16(7-12(15)18)13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H2,15,18)
InChIKeyJVCISFLXXUZNPP-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.89
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide

N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide (PubChem CID 81472234) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
PubChem CID81472234
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(N)=S)C(C)C)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)16(7-12(15)18)13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H2,15,18)
InChIKeyJVCISFLXXUZNPP-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.89
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-ethyl-4-methyl-N-propan-2-ylbenzamide
CID 79466412
N-(2-amino-2-sulfanylideneethyl)-3,5-dibromo-N-propan-2-ylbenzamide
CID 107972248
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-(2-amino-2-oxoethyl)-3-bromo-N,4-dimethylbenzamide
CID 79466936
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167
3-bromo-N-(1-chloropropan-2-yl)-N,4-dimethylbenzamide
CID 104555602
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-bromo-3-chloro-N-propan-2-ylbenzamide
CID 81307916
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889
3-bromo-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 79466930

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide (CID 81472234) is N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(N)=S)C(C)C)cc1Br.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is JVCISFLXXUZNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8(2)16(7-12(15)18)13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H2,15,18).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide?
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 81472234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).