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

C12H17N3S2 — CID 3003028

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1nccs1
InChIInChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16)
InChIKeyJEEQHOFOHFXNGK-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.32
Rot. Bonds4

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

1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3003028) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3003028
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1nccs1
InChIInChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16)
InChIKeyJEEQHOFOHFXNGK-UHFFFAOYSA-N
XLogP3.32
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.32
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-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3003028) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCC1=CCCCC1)Nc1nccs1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is JEEQHOFOHFXNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 267.42 g/mol, XLogP of 3.32, 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-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3003028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).