3-butyl-1,1-dicyclohexylthiourea

C17H32N2S — CID 5219078

IUPAC3-butyl-1,1-dicyclohexylthiourea
SMILESCCCCNC(=S)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H32N2S/c1-2-3-14-18-17(20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,2-14H2,1H3,(H,18,20)
InChIKeyJAGYOQRIPKIPJJ-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.63
Rot. Bonds5

About 3-butyl-1,1-dicyclohexylthiourea

3-butyl-1,1-dicyclohexylthiourea (PubChem CID 5219078) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 3-butyl-1,1-dicyclohexylthiourea.

Molecular Properties

Compound Name3-butyl-1,1-dicyclohexylthiourea
PubChem CID5219078
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name3-butyl-1,1-dicyclohexylthiourea
SMILESCCCCNC(=S)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H32N2S/c1-2-3-14-18-17(20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,2-14H2,1H3,(H,18,20)
InChIKeyJAGYOQRIPKIPJJ-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
3-butyl-1,1-dicyclohexyl-2-methylguanidine
CID 89443004
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
CID 115617017
1-cyclohexyl-1-cyclopropyl-3-propylurea
CID 110874883
2-[2-(dicyclohexylamino)-2-oxoethoxy]-N-octacosylacetamide
CID 162714855
1-(2-amino-2-hydroxyiminoethyl)-3-butyl-1-cyclopentylurea
CID 77044727
N-butyl-3-[cyclohexyl(methylsulfonyl)amino]propanamide
CID 113137366
1,1,3,3-tetracyclohexylthiourea
CID 12935848
1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
CID 167073405
1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111057333
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-dicyclohexylthiourea?
The IUPAC name of 3-butyl-1,1-dicyclohexylthiourea (CID 5219078) is 3-butyl-1,1-dicyclohexylthiourea.
What is the SMILES notation for 3-butyl-1,1-dicyclohexylthiourea?
The canonical SMILES for 3-butyl-1,1-dicyclohexylthiourea is CCCCNC(=S)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-butyl-1,1-dicyclohexylthiourea?
The InChIKey is JAGYOQRIPKIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-2-3-14-18-17(20)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,2-14H2,1H3,(H,18,20).
What are the key properties of 3-butyl-1,1-dicyclohexylthiourea?
3-butyl-1,1-dicyclohexylthiourea has a molecular weight of 296.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-dicyclohexylthiourea is sourced from PubChem (CID 5219078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).