1-butyl-3-(3-ethylcyclohexyl)thiourea

C13H26N2S — CID 115643645

IUPAC1-butyl-3-(3-ethylcyclohexyl)thiourea
SMILESCCCCNC(=S)NC1CCCC(CC)C1
InChIInChI=1S/C13H26N2S/c1-3-5-9-14-13(16)15-12-8-6-7-11(4-2)10-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyDSXVNWSRBHNKEQ-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.22
Rot. Bonds5

About 1-butyl-3-(3-ethylcyclohexyl)thiourea

1-butyl-3-(3-ethylcyclohexyl)thiourea (PubChem CID 115643645) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-butyl-3-(3-ethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-ethylcyclohexyl)thiourea
PubChem CID115643645
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-butyl-3-(3-ethylcyclohexyl)thiourea
SMILESCCCCNC(=S)NC1CCCC(CC)C1
InChIInChI=1S/C13H26N2S/c1-3-5-9-14-13(16)15-12-8-6-7-11(4-2)10-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyDSXVNWSRBHNKEQ-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.22
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-cyclopentyl-3-heptylthiourea
CID 19650876
1-cyclopropyl-3-pentylthiourea
CID 19650722
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-(2-hydroxyethyl)-3-(3-methylcyclohexyl)thiourea
CID 18621688
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
N-(2-amino-2-sulfanylideneethyl)-N'-(3-ethylcyclohexyl)oxamide
CID 64748437
N-(3-ethylcyclohexyl)-5-hydroxypentanamide
CID 79210264
cis-(1R,3S)-3-ethyl-N-methylcyclohexan-1-amine
CID 129149436
4-chloro-N-(3-ethylcyclohexyl)butanamide
CID 64748225
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propylthiourea
CID 113245352

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-ethylcyclohexyl)thiourea?
The IUPAC name of 1-butyl-3-(3-ethylcyclohexyl)thiourea (CID 115643645) is 1-butyl-3-(3-ethylcyclohexyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-ethylcyclohexyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-ethylcyclohexyl)thiourea is CCCCNC(=S)NC1CCCC(CC)C1.
What is the InChIKey of 1-butyl-3-(3-ethylcyclohexyl)thiourea?
The InChIKey is DSXVNWSRBHNKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-3-5-9-14-13(16)15-12-8-6-7-11(4-2)10-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(3-ethylcyclohexyl)thiourea?
1-butyl-3-(3-ethylcyclohexyl)thiourea has a molecular weight of 242.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-ethylcyclohexyl)thiourea is sourced from PubChem (CID 115643645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).