1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea

C14H28N2S — CID 116508788

IUPAC1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
SMILESCCCCNC(=S)NCCC1CCC(C)CC1
InChIInChI=1S/C14H28N2S/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h12-13H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyUDNQAOSDIKHYTL-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.47
Rot. Bonds6

About 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea

1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea (PubChem CID 116508788) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
PubChem CID116508788
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea
SMILESCCCCNC(=S)NCCC1CCC(C)CC1
InChIInChI=1S/C14H28N2S/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h12-13H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyUDNQAOSDIKHYTL-UHFFFAOYSA-N
XLogP3.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclopropylpropyl)-3-propylthiourea
CID 115635620
1-(3-cyclopropylpropyl)-3-ethylthiourea
CID 115635630
1-butyl-3-(1-cyclopropylbutan-2-yl)thiourea
CID 115624400
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 116507549
1-butyl-3-(2-cyclohexylethyl)-2-methylguanidine
CID 111151166
(2S)-2-amino-N-(2-cyclopropylethyl)hexanamide
CID 103831775
5-hydroxy-N-[2-(4-methylcyclohexyl)ethyl]pentanamide
CID 79209594

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea (CID 116508788) is 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea is CCCCNC(=S)NCCC1CCC(C)CC1.
What is the InChIKey of 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea?
The InChIKey is UDNQAOSDIKHYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h12-13H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea?
1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea has a molecular weight of 256.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-methylcyclohexyl)ethyl]thiourea is sourced from PubChem (CID 116508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).