N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide

C10H7ClN2OS2 — CID 11197815

IUPACN-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)=C(S)S
InChIInChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,15-16H,(H,13,14)
InChIKeyJFUYQSANCJMDQA-UHFFFAOYSA-N
MW270.77 g/mol
LogP2.87
Rot. Bonds2

About N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide

N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide (PubChem CID 11197815) has the molecular formula C10H7ClN2OS2 and a molecular weight of 270.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
PubChem CID11197815
Molecular FormulaC10H7ClN2OS2
Molecular Weight270.77 g/mol
Exact Mass269.97
IUPAC NameN-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)=C(S)S
InChIInChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,15-16H,(H,13,14)
InChIKeyJFUYQSANCJMDQA-UHFFFAOYSA-N
XLogP2.87
TPSA52.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.77
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727459
N-(4-chlorophenyl)-N'-(2-cyanophenyl)oxamide
CID 108501543
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide (CID 11197815) is N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide is N#CC(C(=O)Nc1ccc(Cl)cc1)=C(S)S.
What is the InChIKey of N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide?
The InChIKey is JFUYQSANCJMDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,15-16H,(H,13,14).
What are the key properties of N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide?
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide has a molecular weight of 270.77 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide is sourced from PubChem (CID 11197815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).