1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea

C16H23N3S — CID 3005542

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C16H23N3S/c1-12-10-13(2)18-15(11-12)19-16(20)17-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyWHRYWWFFUQXEIY-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 3005542) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID3005542
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C16H23N3S/c1-12-10-13(2)18-15(11-12)19-16(20)17-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H2,17,18,19,20)
InChIKeyWHRYWWFFUQXEIY-UHFFFAOYSA-N
XLogP3.88
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 3005542) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea is Cc1cc(C)nc(NC(=S)NCCC2=CCCCC2)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is WHRYWWFFUQXEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12-10-13(2)18-15(11-12)19-16(20)17-9-8-14-6-4-3-5-7-14/h6,10-11H,3-5,7-9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).