N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide

C13H17ClN2OS — CID 107096826

IUPACN-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
SMILESCCCN(CC(N)=S)C(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H17ClN2OS/c1-3-7-16(8-12(15)18)13(17)10-5-4-6-11(14)9(10)2/h4-6H,3,7-8H2,1-2H3,(H2,15,18)
InChIKeyTUQPFFKTHVQAAR-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.79
Rot. Bonds5

About N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide

N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide (PubChem CID 107096826) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
PubChem CID107096826
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
SMILESCCCN(CC(N)=S)C(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H17ClN2OS/c1-3-7-16(8-12(15)18)13(17)10-5-4-6-11(14)9(10)2/h4-6H,3,7-8H2,1-2H3,(H2,15,18)
InChIKeyTUQPFFKTHVQAAR-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[(2Z)-2-amino-2-hydroxyiminoethyl]-3-chloro-N-ethyl-2-methylbenzamide
CID 107099465
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzamide
CID 107097824
N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
CID 81454050
N-(2-amino-2-sulfanylideneethyl)-3-hydroxy-N-propylpyridine-4-carboxamide
CID 81445579
N-(2-amino-2-sulfanylideneethyl)-3-methyl-N-propylpyridine-2-carboxamide
CID 62338785
2,3-dichloro-N-(2-chloroethyl)-N-propylbenzamide
CID 63393170
2-amino-3-chloro-N-[2-(dimethylamino)ethyl]-N-propylbenzamide
CID 115540587
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide
CID 114021243
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
CID 78971088
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide (CID 107096826) is N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide is CCCN(CC(N)=S)C(=O)c1cccc(Cl)c1C.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide?
The InChIKey is TUQPFFKTHVQAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-3-7-16(8-12(15)18)13(17)10-5-4-6-11(14)9(10)2/h4-6H,3,7-8H2,1-2H3,(H2,15,18).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide?
N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide has a molecular weight of 284.81 g/mol, XLogP of 2.79, 5 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-chloro-2-methyl-N-propylbenzamide is sourced from PubChem (CID 107096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).