1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea

C16H12Cl2N4S — CID 3422208

IUPAC1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
SMILESCC(=NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12Cl2N4S/c1-10(12-4-2-11(9-19)3-5-12)21-22-16(23)20-13-6-7-14(17)15(18)8-13/h2-8H,1H3,(H2,20,22,23)
InChIKeySNTWKEHWISYCKW-UHFFFAOYSA-N
MW363.27 g/mol
LogP4.58
Rot. Bonds3

About 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea

1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 3422208) has the molecular formula C16H12Cl2N4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
PubChem CID3422208
Molecular FormulaC16H12Cl2N4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
SMILESCC(=NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12Cl2N4S/c1-10(12-4-2-11(9-19)3-5-12)21-22-16(23)20-13-6-7-14(17)15(18)8-13/h2-8H,1H3,(H2,20,22,23)
InChIKeySNTWKEHWISYCKW-UHFFFAOYSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 54.58
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

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 6038260
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
1-(2,5-dichlorophenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135443528
1-[1-(3,4-dichlorophenyl)ethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3441173
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
CID 18526403
1-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-3-(3-trimethylsilylpropyl)thiourea
CID 177402804
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
CID 177464678

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea (CID 3422208) is 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea is CC(=NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is SNTWKEHWISYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4S/c1-10(12-4-2-11(9-19)3-5-12)21-22-16(23)20-13-6-7-14(17)15(18)8-13/h2-8H,1H3,(H2,20,22,23).
What are the key properties of 1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea?
1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 363.27 g/mol, XLogP of 4.58, 3 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-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 3422208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).