1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea

C22H29N3S — CID 3400971

IUPAC1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1
InChIInChI=1S/C22H29N3S/c1-16-11-12-17(2)21(14-16)24-22(26)25(20-9-5-4-6-10-20)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyZZLZKULQKQWXBT-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.79
Rot. Bonds4

About 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea

1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea (PubChem CID 3400971) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
PubChem CID3400971
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1
InChIInChI=1S/C22H29N3S/c1-16-11-12-17(2)21(14-16)24-22(26)25(20-9-5-4-6-10-20)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26)
InChIKeyZZLZKULQKQWXBT-UHFFFAOYSA-N
XLogP5.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea (CID 3400971) is 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea is Cc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1.
What is the InChIKey of 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
The InChIKey is ZZLZKULQKQWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-16-11-12-17(2)21(14-16)24-22(26)25(20-9-5-4-6-10-20)18(3)19-8-7-13-23-15-19/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,24,26).
What are the key properties of 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea?
1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea has a molecular weight of 367.56 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,5-dimethylphenyl)-1-(1-pyridin-3-ylethyl)thiourea is sourced from PubChem (CID 3400971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).