N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide

C13H17BrN2OS — CID 54988811

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide
SMILESCCN(CCC(N)=S)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c1-2-16(8-7-12(15)18)13(17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H2,15,18)
InChIKeyPOPKVJPVEDYDSV-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.52
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide (PubChem CID 54988811) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide
PubChem CID54988811
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide
SMILESCCN(CCC(N)=S)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c1-2-16(8-7-12(15)18)13(17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H2,15,18)
InChIKeyPOPKVJPVEDYDSV-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.52
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)-N-ethyl-2-phenylacetamide
CID 54988366
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-(2-methoxyphenyl)acetamide
CID 54988516
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-methoxypropanamide
CID 62588562
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
ethyl N-[2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetyl]carbamate
CID 9208190
N-(3-amino-3-sulfanylidenepropyl)-2-[(4-bromophenyl)methyl-methylamino]-N-methylacetamide
CID 61415492
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114873
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602684
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N-ethylfuran-3-carboxamide
CID 106852180
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-dimethylbenzamide
CID 114026066
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide (CID 54988811) is N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide is CCN(CCC(N)=S)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide?
The InChIKey is POPKVJPVEDYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-2-16(8-7-12(15)18)13(17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(4-bromophenyl)-N-ethylacetamide has a molecular weight of 329.26 g/mol, XLogP of 2.52, 6 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)-2-(4-bromophenyl)-N-ethylacetamide is sourced from PubChem (CID 54988811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).