1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea

C12H19N3S2 — CID 3001256

IUPAC1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCC1CCCCC1)Nc1nccs1
InChIInChI=1S/C12H19N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H2,13,14,15,16)
InChIKeyNITKUECMDZDQKC-UHFFFAOYSA-N
MW269.44 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea

1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001256) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001256
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC Name1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCC1CCCCC1)Nc1nccs1
InChIInChI=1S/C12H19N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H2,13,14,15,16)
InChIKeyNITKUECMDZDQKC-UHFFFAOYSA-N
XLogP3.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea (CID 3001256) is 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCC1CCCCC1)Nc1nccs1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is NITKUECMDZDQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H2,13,14,15,16).
What are the key properties of 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 269.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).