1-dodecyl-3-(oxolan-2-ylmethyl)thiourea

C18H36N2OS — CID 19651400

IUPAC1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)NCC1CCCO1
InChIInChI=1S/C18H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h17H,2-16H2,1H3,(H2,19,20,22)
InChIKeyPVPNDCQITJYACL-UHFFFAOYSA-N
MW328.57 g/mol
LogP4.55
Rot. Bonds13

About 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea

1-dodecyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19651400) has the molecular formula C18H36N2OS and a molecular weight of 328.57 g/mol. Its IUPAC name is 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19651400
Molecular FormulaC18H36N2OS
Molecular Weight328.57 g/mol
Exact Mass328.25
IUPAC Name1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)NCC1CCCO1
InChIInChI=1S/C18H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h17H,2-16H2,1H3,(H2,19,20,22)
InChIKeyPVPNDCQITJYACL-UHFFFAOYSA-N
XLogP4.55
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.55
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-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-pentylpropanediamide
CID 108960054
2-(hexadecylamino)-N-(oxolan-2-ylmethyl)acetamide
CID 54808872
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
N'-[[(2R)-oxolan-2-yl]methyl]-N-propyloxamide
CID 2290769
1-butyl-3-heptylthiourea
CID 19650868
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea (CID 19651400) is 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea is CCCCCCCCCCCCNC(=S)NCC1CCCO1.
What is the InChIKey of 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PVPNDCQITJYACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h17H,2-16H2,1H3,(H2,19,20,22).
What are the key properties of 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea?
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 328.57 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19651400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).