1-cyclohexyl-3-(3,4-dichloroanilino)thiourea

C13H17Cl2N3S — CID 8668611

IUPAC1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
SMILESS=C(NNc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C13H17Cl2N3S/c14-11-7-6-10(8-12(11)15)17-18-13(19)16-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,16,18,19)
InChIKeyYJROWVZLQSCIHH-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.12
Rot. Bonds3

About 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea

1-cyclohexyl-3-(3,4-dichloroanilino)thiourea (PubChem CID 8668611) has the molecular formula C13H17Cl2N3S and a molecular weight of 318.27 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
PubChem CID8668611
Molecular FormulaC13H17Cl2N3S
Molecular Weight318.27 g/mol
Exact Mass317.05
IUPAC Name1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
SMILESS=C(NNc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C13H17Cl2N3S/c14-11-7-6-10(8-12(11)15)17-18-13(19)16-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,16,18,19)
InChIKeyYJROWVZLQSCIHH-UHFFFAOYSA-N
XLogP4.12
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
N-cyclohexyl-N'-(3,4-dichlorophenyl)oxamide
CID 2058101
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
N-cyclopentyl-N'-(3,4-dichlorophenyl)oxamide
CID 2059042
1-cyclopropyl-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678676

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea (CID 8668611) is 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea is S=C(NNc1ccc(Cl)c(Cl)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea?
The InChIKey is YJROWVZLQSCIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3S/c14-11-7-6-10(8-12(11)15)17-18-13(19)16-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,16,18,19).
What are the key properties of 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea?
1-cyclohexyl-3-(3,4-dichloroanilino)thiourea has a molecular weight of 318.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3,4-dichloroanilino)thiourea is sourced from PubChem (CID 8668611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).