1-(oxan-2-ylmethyl)-3-propylthiourea

C10H20N2OS — CID 115593169

IUPAC1-(oxan-2-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)NCC1CCCCO1
InChIInChI=1S/C10H20N2OS/c1-2-6-11-10(14)12-8-9-5-3-4-7-13-9/h9H,2-8H2,1H3,(H2,11,12,14)
InChIKeyFSZFHSVFPBYZCM-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.43
Rot. Bonds4

About 1-(oxan-2-ylmethyl)-3-propylthiourea

1-(oxan-2-ylmethyl)-3-propylthiourea (PubChem CID 115593169) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)-3-propylthiourea
PubChem CID115593169
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-(oxan-2-ylmethyl)-3-propylthiourea
SMILESCCCNC(=S)NCC1CCCCO1
InChIInChI=1S/C10H20N2OS/c1-2-6-11-10(14)12-8-9-5-3-4-7-13-9/h9H,2-8H2,1H3,(H2,11,12,14)
InChIKeyFSZFHSVFPBYZCM-UHFFFAOYSA-N
XLogP1.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.43
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-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
N'-[[(2R)-oxolan-2-yl]methyl]-N-propyloxamide
CID 2290769
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97023445
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97313125
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
CID 113360619

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)-3-propylthiourea?
The IUPAC name of 1-(oxan-2-ylmethyl)-3-propylthiourea (CID 115593169) is 1-(oxan-2-ylmethyl)-3-propylthiourea.
What is the SMILES notation for 1-(oxan-2-ylmethyl)-3-propylthiourea?
The canonical SMILES for 1-(oxan-2-ylmethyl)-3-propylthiourea is CCCNC(=S)NCC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)-3-propylthiourea?
The InChIKey is FSZFHSVFPBYZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-2-6-11-10(14)12-8-9-5-3-4-7-13-9/h9H,2-8H2,1H3,(H2,11,12,14).
What are the key properties of 1-(oxan-2-ylmethyl)-3-propylthiourea?
1-(oxan-2-ylmethyl)-3-propylthiourea has a molecular weight of 216.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)-3-propylthiourea is sourced from PubChem (CID 115593169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).