3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea

C14H25N3S — CID 2807323

IUPAC3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea
SMILESCCCCNC(=S)N(CCC#N)C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-2-3-11-16-14(18)17(12-7-10-15)13-8-5-4-6-9-13/h13H,2-9,11-12H2,1H3,(H,16,18)
InChIKeyYAUAETGKBACJRH-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.21
Rot. Bonds6

About 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea

3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea (PubChem CID 2807323) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea.

Molecular Properties

Compound Name3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea
PubChem CID2807323
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea
SMILESCCCCNC(=S)N(CCC#N)C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-2-3-11-16-14(18)17(12-7-10-15)13-8-5-4-6-9-13/h13H,2-9,11-12H2,1H3,(H,16,18)
InChIKeyYAUAETGKBACJRH-UHFFFAOYSA-N
XLogP3.21
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea?
The IUPAC name of 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea (CID 2807323) is 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea.
What is the SMILES notation for 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea?
The canonical SMILES for 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea is CCCCNC(=S)N(CCC#N)C1CCCCC1.
What is the InChIKey of 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea?
The InChIKey is YAUAETGKBACJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-3-11-16-14(18)17(12-7-10-15)13-8-5-4-6-9-13/h13H,2-9,11-12H2,1H3,(H,16,18).
What are the key properties of 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea?
3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea has a molecular weight of 267.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-cyanoethyl)-1-cyclohexylthiourea is sourced from PubChem (CID 2807323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).