1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C14H28N2OS — CID 27473452

IUPAC1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCCCN(CCCC)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C14H28N2OS/c1-3-5-9-16(10-6-4-2)14(18)15-12-13-8-7-11-17-13/h13H,3-12H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyMAUMENAOBQVKAV-ZDUSSCGKSA-N
MW272.46 g/mol
LogP2.94
Rot. Bonds8

About 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 27473452) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID27473452
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCCCN(CCCC)C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C14H28N2OS/c1-3-5-9-16(10-6-4-2)14(18)15-12-13-8-7-11-17-13/h13H,3-12H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyMAUMENAOBQVKAV-ZDUSSCGKSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 27473452) is 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCCCN(CCCC)C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MAUMENAOBQVKAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-3-5-9-16(10-6-4-2)14(18)15-12-13-8-7-11-17-13/h13H,3-12H2,1-2H3,(H,15,18)/t13-/m0/s1.
What are the key properties of 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 272.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 27473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).