3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide

C16H10ClN3O2S2 — CID 4974641

IUPAC3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(N)=S
InChIInChI=1S/C16H10ClN3O2S2/c17-12-2-4-13(5-3-12)24-15-6-1-10(8-14(15)20(21)22)7-11(9-18)16(19)23/h1-8H,(H2,19,23)
InChIKeyMERRLSPOHJAGMS-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide (PubChem CID 4974641) has the molecular formula C16H10ClN3O2S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
PubChem CID4974641
Molecular FormulaC16H10ClN3O2S2
Molecular Weight375.86 g/mol
Exact Mass374.99
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(N)=S
InChIInChI=1S/C16H10ClN3O2S2/c17-12-2-4-13(5-3-12)24-15-6-1-10(8-14(15)20(21)22)7-11(9-18)16(19)23/h1-8H,(H2,19,23)
InChIKeyMERRLSPOHJAGMS-UHFFFAOYSA-N
XLogP4.59
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 39378660
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide (CID 4974641) is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide is N#CC(=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(N)=S.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide?
The InChIKey is MERRLSPOHJAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S2/c17-12-2-4-13(5-3-12)24-15-6-1-10(8-14(15)20(21)22)7-11(9-18)16(19)23/h1-8H,(H2,19,23).
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide?
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide has a molecular weight of 375.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 4974641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).