N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide

C13H15ClN2OS — CID 82103848

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-5-3-4-6-11(10)14/h2-6H,1,7-9H2,(H2,15,18)
InChIKeyZBKIYEDQVMRVMK-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.64
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide (PubChem CID 82103848) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
PubChem CID82103848
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-5-3-4-6-11(10)14/h2-6H,1,7-9H2,(H2,15,18)
InChIKeyZBKIYEDQVMRVMK-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
CID 82103866
N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
CID 82103830
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
2-(4-chlorobenzoyl)-N,N-bis(prop-2-enyl)benzamide
CID 112811410
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287068
2-[[(2-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 5125262

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide (CID 82103848) is N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide is C=CCN(CCC(N)=S)C(=O)c1ccccc1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide?
The InChIKey is ZBKIYEDQVMRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-5-3-4-6-11(10)14/h2-6H,1,7-9H2,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide has a molecular weight of 282.80 g/mol, XLogP of 2.64, 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-chloro-N-prop-2-enylbenzamide is sourced from PubChem (CID 82103848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).