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

C12H17N3S2 — CID 22285696

IUPAC1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(NC(=S)Nc1nccs1)C1=CCCCC1
InChIInChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h5,7-9H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyBQLIUFIUFLJTTG-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.32
Rot. Bonds3

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

1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 22285696) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID22285696
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(NC(=S)Nc1nccs1)C1=CCCCC1
InChIInChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h5,7-9H,2-4,6H2,1H3,(H2,13,14,15,16)
InChIKeyBQLIUFIUFLJTTG-UHFFFAOYSA-N
XLogP3.32
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

1-[(1R)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 3002367
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
molybdenum;N-(1,3-thiazol-2-yl)carbamodithioate
CID 174708139
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
4-methyl-N-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 5377032
N-[1-(cyclohexen-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70725515
(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
CID 2396662
N-propan-2-yl-1,3-thiazol-2-amine
CID 2160964
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazol-2-amine
CID 60658905
1-[(1S)-1-(cyclohexen-1-yl)ethyl]-3-[4-(2-methylimidazol-1-yl)phenyl]urea
CID 97453233
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 22285696) is 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is CC(NC(=S)Nc1nccs1)C1=CCCCC1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is BQLIUFIUFLJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h5,7-9H,2-4,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 267.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 22285696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).