1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C14H28N2OS — CID 19652674

IUPAC1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOCCCNC(=S)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-8-12(10-14(2,3)9-11)16-13(18)15-6-5-7-17-4/h11-12H,5-10H2,1-4H3,(H2,15,16,18)
InChIKeyHUBSANMCWGPXRA-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.70
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 19652674) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID19652674
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOCCCNC(=S)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H28N2OS/c1-11-8-12(10-14(2,3)9-11)16-13(18)15-6-5-7-17-4/h11-12H,5-10H2,1-4H3,(H2,15,16,18)
InChIKeyHUBSANMCWGPXRA-UHFFFAOYSA-N
XLogP2.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Related Compounds

1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-(3,3-dimethylcyclopentyl)-3-(2-methoxyethyl)thiourea
CID 115880253
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406909
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406912
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652677
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186223
1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217957
trans-(1S,5R)-N-(3-ethoxypropyl)-3,3,5-trimethylcyclohexan-1-amine
CID 8024888
1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652652
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 19652674) is 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is COCCCNC(=S)NC1CC(C)CC(C)(C)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is HUBSANMCWGPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-11-8-12(10-14(2,3)9-11)16-13(18)15-6-5-7-17-4/h11-12H,5-10H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 272.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 19652674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).