1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea

C12H10ClN3OS — CID 86044534

IUPAC1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea
SMILESCNC(=S)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3OS/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18)
InChIKeyGCBPBJLNRLUCSZ-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.02
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea

1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea (PubChem CID 86044534) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea
PubChem CID86044534
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea
SMILESCNC(=S)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3OS/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18)
InChIKeyGCBPBJLNRLUCSZ-UHFFFAOYSA-N
XLogP2.02
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile
CID 2819460
[3-(4-Chloro-phenyl)-3-oxo-propenylamino]-acetonitrile
CID 24203420
2-(4-Chlorobenzoyl)-3-ureidopropenenitrile
CID 86044525
2-(4-Chlorobenzoyl)-3-methylureidopropenenitrile
CID 86044526
3-Allylureido-2-(4-chlorobenzoyl)propenenitrile
CID 86044533
2-(4-Methylbenzoyl)-3-methylthioureidopropenenitrile
CID 86044554
2-(Chlorobenzoyl)-3-ethylureidopropenenitrile
CID 129707674
[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea
CID 135079823
(4-Chlorophenyl)(6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methanone
CID 166450001
2-(4-Chlorobenzoyl)-3-(dimethylamino)acrylonitrile
CID 10823620
3-(Dimethylamino)-2-(3-chlorobenzoyl)acrylonitrile
CID 14673991
(E)-2-(4-chlorobenzoyl)-3-(methylamino)but-2-enenitrile
CID 15544285

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea (CID 86044534) is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea is CNC(=S)NC=C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea?
The InChIKey is GCBPBJLNRLUCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea?
1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea has a molecular weight of 279.75 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylthiourea is sourced from PubChem (CID 86044534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).