1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

C15H21N3S — CID 3005541

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C15H21N3S/c1-12-6-5-9-14(17-12)18-15(19)16-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,16,17,18,19)
InChIKeyXWIAHFOUVZGMPI-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.57
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 3005541) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID3005541
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C15H21N3S/c1-12-6-5-9-14(17-12)18-15(19)16-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,16,17,18,19)
InChIKeyXWIAHFOUVZGMPI-UHFFFAOYSA-N
XLogP3.57
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.57
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-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 3005541) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)NCCC2=CCCCC2)n1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is XWIAHFOUVZGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-6-5-9-14(17-12)18-15(19)16-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 275.42 g/mol, XLogP of 3.57, 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-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3005541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).