1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea

C14H28N2OS — CID 103207139

IUPAC1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea
SMILESCCOCC(NC(=S)NC1CCCCC1)C(C)C
InChIInChI=1S/C14H28N2OS/c1-4-17-10-13(11(2)3)16-14(18)15-12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyRNZVWNKQTBODAE-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.84
Rot. Bonds6

About 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea

1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea (PubChem CID 103207139) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea
PubChem CID103207139
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea
SMILESCCOCC(NC(=S)NC1CCCCC1)C(C)C
InChIInChI=1S/C14H28N2OS/c1-4-17-10-13(11(2)3)16-14(18)15-12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H2,15,16,18)
InChIKeyRNZVWNKQTBODAE-UHFFFAOYSA-N
XLogP2.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-[2-(2,2-difluoroethoxy)ethyl]thiourea
CID 103090718
1-Cyclohexyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]thiourea
CID 115578263
1-Cyclohexyl-3-(2-methoxyethyl)thiourea
CID 3923011
1-Cyclohexyl-3-(1-morpholin-4-ylethyl)thiourea
CID 87166147
1-Cyclohexyl-3-(1-morpholin-4-ylpropyl)thiourea
CID 87925608
1-Cyclohexyl-3-(oxan-4-ylmethyl)thiourea
CID 115599216
1-cyclohexyl-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 7941517
1-cyclohexyl-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 7941519
1-(2-Methoxyethyl)-3-[4-(2-methoxyethylcarbamothioylamino)cyclohexyl]thiourea
CID 7943385
1-(2-Methoxyethyl)-3-(6-methylheptan-2-yl)thiourea
CID 17278279
1-Heptan-2-yl-3-(2-methoxyethyl)thiourea
CID 19650968
1-(2-Methoxyethyl)-3-(2-methylcyclohexyl)thiourea
CID 19652594

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea (CID 103207139) is 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea is CCOCC(NC(=S)NC1CCCCC1)C(C)C.
What is the InChIKey of 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea?
The InChIKey is RNZVWNKQTBODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-4-17-10-13(11(2)3)16-14(18)15-12-8-6-5-7-9-12/h11-13H,4-10H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea?
1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea has a molecular weight of 272.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-ethoxy-3-methylbutan-2-yl)thiourea is sourced from PubChem (CID 103207139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).