1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

C16H21N3OS2 — CID 3458373

IUPAC1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NC3CCCCC3)sc2c1
InChIInChI=1S/C16H21N3OS2/c1-2-20-12-8-9-13-14(10-12)22-16(18-13)19-15(21)17-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,17,18,19,21)
InChIKeyGVUYIDQLYITTSY-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.31
Rot. Bonds4

About 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (PubChem CID 3458373) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
PubChem CID3458373
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NC3CCCCC3)sc2c1
InChIInChI=1S/C16H21N3OS2/c1-2-20-12-8-9-13-14(10-12)22-16(18-13)19-15(21)17-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,17,18,19,21)
InChIKeyGVUYIDQLYITTSY-UHFFFAOYSA-N
XLogP4.31
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 164663188
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
N-(6-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 18071816
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
N-cyclopropyl-1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 55916766
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-piperidin-1-ium-1-ylacetamide
CID 7992190
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (CID 3458373) is 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is CCOc1ccc2nc(NC(=S)NC3CCCCC3)sc2c1.
What is the InChIKey of 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is GVUYIDQLYITTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-2-20-12-8-9-13-14(10-12)22-16(18-13)19-15(21)17-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 335.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 3458373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).