1-butyl-3-(oxan-2-ylmethyl)thiourea

C11H22N2OS — CID 115593173

IUPAC1-butyl-3-(oxan-2-ylmethyl)thiourea
SMILESCCCCNC(=S)NCC1CCCCO1
InChIInChI=1S/C11H22N2OS/c1-2-3-7-12-11(15)13-9-10-6-4-5-8-14-10/h10H,2-9H2,1H3,(H2,12,13,15)
InChIKeyMOQJMTRUSDBILF-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.82
Rot. Bonds5

About 1-butyl-3-(oxan-2-ylmethyl)thiourea

1-butyl-3-(oxan-2-ylmethyl)thiourea (PubChem CID 115593173) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-butyl-3-(oxan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(oxan-2-ylmethyl)thiourea
PubChem CID115593173
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-butyl-3-(oxan-2-ylmethyl)thiourea
SMILESCCCCNC(=S)NCC1CCCCO1
InChIInChI=1S/C11H22N2OS/c1-2-3-7-12-11(15)13-9-10-6-4-5-8-14-10/h10H,2-9H2,1H3,(H2,12,13,15)
InChIKeyMOQJMTRUSDBILF-UHFFFAOYSA-N
XLogP1.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.82
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-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
CID 113360619
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97023445
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
2-(butylamino)-N-(oxolan-2-ylmethyl)acetamide
CID 54815697
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
N'-[[(2R)-oxolan-2-yl]methyl]-N-propyloxamide
CID 2290769
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(oxan-2-ylmethyl)thiourea?
The IUPAC name of 1-butyl-3-(oxan-2-ylmethyl)thiourea (CID 115593173) is 1-butyl-3-(oxan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-butyl-3-(oxan-2-ylmethyl)thiourea?
The canonical SMILES for 1-butyl-3-(oxan-2-ylmethyl)thiourea is CCCCNC(=S)NCC1CCCCO1.
What is the InChIKey of 1-butyl-3-(oxan-2-ylmethyl)thiourea?
The InChIKey is MOQJMTRUSDBILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-2-3-7-12-11(15)13-9-10-6-4-5-8-14-10/h10H,2-9H2,1H3,(H2,12,13,15).
What are the key properties of 1-butyl-3-(oxan-2-ylmethyl)thiourea?
1-butyl-3-(oxan-2-ylmethyl)thiourea has a molecular weight of 230.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(oxan-2-ylmethyl)thiourea is sourced from PubChem (CID 115593173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).