1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea

C11H12N4S — CID 4536463

IUPAC1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N4S/c1-8(14-15-11(16)13-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H2,13,15,16)
InChIKeyHCFCQLULRVPQNG-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.38
Rot. Bonds2

About 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea

1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea (PubChem CID 4536463) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
PubChem CID4536463
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N4S/c1-8(14-15-11(16)13-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H2,13,15,16)
InChIKeyHCFCQLULRVPQNG-UHFFFAOYSA-N
XLogP1.38
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
CID 3422208
methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
CID 18526403
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 6038260
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553524
1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
CID 95764614
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169937
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
2-(4-cyanophenoxy)-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]acetamide
CID 9316462
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 9256860

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea (CID 4536463) is 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea is CNC(=S)NN=C(C)c1ccc(C#N)cc1.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea?
The InChIKey is HCFCQLULRVPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-8(14-15-11(16)13-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H2,13,15,16).
What are the key properties of 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea?
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea has a molecular weight of 232.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea is sourced from PubChem (CID 4536463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).