1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea

C13H24N2OS — CID 113360608

IUPAC1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea
SMILESCOC1(CNC(=S)NC2CCCCC2)CCC1
InChIInChI=1S/C13H24N2OS/c1-16-13(8-5-9-13)10-14-12(17)15-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H2,14,15,17)
InChIKeyADFLRDMJDQVATO-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.35
Rot. Bonds4

About 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea

1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea (PubChem CID 113360608) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea
PubChem CID113360608
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea
SMILESCOC1(CNC(=S)NC2CCCCC2)CCC1
InChIInChI=1S/C13H24N2OS/c1-16-13(8-5-9-13)10-14-12(17)15-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H2,14,15,17)
InChIKeyADFLRDMJDQVATO-UHFFFAOYSA-N
XLogP2.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[(1-methylcyclopentyl)methyl]thiourea
CID 116508698
1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea
CID 107265764
1-cyclohexyl-3-[(1,4-dimethylpiperidin-4-yl)methyl]thiourea
CID 103975342
N'-cyclohexyl-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584434
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 101410739
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclohexyl-2-(1-methoxycyclobutyl)ethanone
CID 103558733
1-cyclopropyl-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
CID 115687367
1-cyclohexyl-3-(2-methylbutan-2-yl)thiourea
CID 19652807
1-cyclobutyl-3-[(2S)-2-hydroxypropyl]thiourea
CID 131160107

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea (CID 113360608) is 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea is COC1(CNC(=S)NC2CCCCC2)CCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea?
The InChIKey is ADFLRDMJDQVATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-16-13(8-5-9-13)10-14-12(17)15-11-6-3-2-4-7-11/h11H,2-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea?
1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea has a molecular weight of 256.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea is sourced from PubChem (CID 113360608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).