N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide

C13H17BrN2OS — CID 54997849

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2OS/c1-9(2)16(7-6-12(15)18)13(17)10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyRGZMDOYDMPDLSM-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.98
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide (PubChem CID 54997849) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
PubChem CID54997849
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2OS/c1-9(2)16(7-6-12(15)18)13(17)10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18)
InChIKeyRGZMDOYDMPDLSM-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.98
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 N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide (CID 54997849) is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide is CC(C)N(CCC(N)=S)C(=O)c1cccc(Br)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide?
The InChIKey is RGZMDOYDMPDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-9(2)16(7-6-12(15)18)13(17)10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.98, 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-propan-2-ylbenzamide is sourced from PubChem (CID 54997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).