N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide

C13H17ClN2OS — CID 54987663

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c1-3-16(8-9(2)12(15)18)13(17)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H2,15,18)
InChIKeyPMABPZIGOCLQFH-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.72
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide (PubChem CID 54987663) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
PubChem CID54987663
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c1-3-16(8-9(2)12(15)18)13(17)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H2,15,18)
InChIKeyPMABPZIGOCLQFH-UHFFFAOYSA-N
XLogP2.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.72
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-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethylbenzamide
CID 54987862
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethyl-4-methylbenzamide
CID 63194894
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
N-(2-bromoethyl)-3-chloro-N-ethylbenzamide
CID 80661039
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 54987417
3-carbamothioyl-N-ethyl-N-(2-ethylbutyl)benzamide
CID 61437810
3-chloro-N,N-dipropylbenzamide
CID 669182
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide (CID 54987663) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide is CCN(CC(C)C(N)=S)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide?
The InChIKey is PMABPZIGOCLQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-3-16(8-9(2)12(15)18)13(17)10-5-4-6-11(14)7-10/h4-7,9H,3,8H2,1-2H3,(H2,15,18).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide has a molecular weight of 284.81 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-chloro-N-ethylbenzamide is sourced from PubChem (CID 54987663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).