1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea

C13H22N2OS — CID 19711747

IUPAC1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESC#CC(CC)(CC)NC(=S)NCC1CCCO1
InChIInChI=1S/C13H22N2OS/c1-4-13(5-2,6-3)15-12(17)14-10-11-8-7-9-16-11/h1,11H,5-10H2,2-3H3,(H2,14,15,17)
InChIKeyLPTQRSMVGHHLOX-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.82
Rot. Bonds5

About 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19711747) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19711747
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESC#CC(CC)(CC)NC(=S)NCC1CCCO1
InChIInChI=1S/C13H22N2OS/c1-4-13(5-2,6-3)15-12(17)14-10-11-8-7-9-16-11/h1,11H,5-10H2,2-3H3,(H2,14,15,17)
InChIKeyLPTQRSMVGHHLOX-UHFFFAOYSA-N
XLogP1.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 114291851

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 19711747) is 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea is C#CC(CC)(CC)NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is LPTQRSMVGHHLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-13(5-2,6-3)15-12(17)14-10-11-8-7-9-16-11/h1,11H,5-10H2,2-3H3,(H2,14,15,17).
What are the key properties of 1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 254.40 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-(3-ethylpent-1-yn-3-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19711747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).