1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea

C13H19N3S2 — CID 3005539

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C13H19N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8H2,1H3,(H2,14,15,16,17)
InChIKeySJZIUWLQUWZDQO-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.63
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 3005539) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID3005539
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCC2=CCCCC2)n1
InChIInChI=1S/C13H19N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8H2,1H3,(H2,14,15,16,17)
InChIKeySJZIUWLQUWZDQO-UHFFFAOYSA-N
XLogP3.63
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea (CID 3005539) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea is Cc1csc(NC(=S)NCCC2=CCCCC2)n1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is SJZIUWLQUWZDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-10-9-18-13(15-10)16-12(17)14-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 281.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3005539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).