1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea

C13H26N2S — CID 115594237

IUPAC1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1CCC(CC)CC1
InChIInChI=1S/C13H26N2S/c1-3-9-14-13(16)15-10-12-7-5-11(4-2)6-8-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyGCQGWHDFOOWEAE-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.08
Rot. Bonds5

About 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea

1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea (PubChem CID 115594237) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
PubChem CID115594237
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCC1CCC(CC)CC1
InChIInChI=1S/C13H26N2S/c1-3-9-14-13(16)15-10-12-7-5-11(4-2)6-8-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyGCQGWHDFOOWEAE-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
CID 115602001
1-(3-cyclopropylpropyl)-3-propylthiourea
CID 115635620
1-[(2-methylcyclopropyl)methyl]-3-propylthiourea
CID 115583247
1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
CID 115594241
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 116507549
1-tert-butyl-3-(cyclopropylmethyl)thiourea
CID 2730509
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
[4-[[(4-ethylcyclohexyl)methylamino]methyl]cyclohexyl]methanamine
CID 134168481
N-[(4-ethylcyclohexyl)methyl]decan-1-amine
CID 63492900
1-(2-butoxyethyl)-3-propylthiourea
CID 115595496

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea (CID 115594237) is 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea is CCCNC(=S)NCC1CCC(CC)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea?
The InChIKey is GCQGWHDFOOWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-3-9-14-13(16)15-10-12-7-5-11(4-2)6-8-12/h11-12H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea?
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea has a molecular weight of 242.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea is sourced from PubChem (CID 115594237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).