1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C13H28N2OS — CID 102700050

IUPAC1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCOC(C)CNC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H28N2OS/c1-10(16-7)8-14-11(17)15-13(5,6)9-12(2,3)4/h10H,8-9H2,1-7H3,(H2,14,15,17)
InChIKeyCHUWOCWEVCADIO-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.70
Rot. Bonds5

About 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 102700050) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID102700050
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCOC(C)CNC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H28N2OS/c1-10(16-7)8-14-11(17)15-13(5,6)9-12(2,3)4/h10H,8-9H2,1-7H3,(H2,14,15,17)
InChIKeyCHUWOCWEVCADIO-UHFFFAOYSA-N
XLogP2.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.70
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-(2-Methoxyethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 2168462
N-(2,4,4-trimethylpentan-2-yl)morpholine-4-carbothioamide
CID 3515163
1-(3-Methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17279053
1-(Oxolan-2-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652260
1-(2-Methoxyethyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652816
1-(3,3-Dimethylbutan-2-yl)-3-(2-methoxyethyl)thiourea
CID 19676393
1-(2-Methoxyethyl)-1-methyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 74228631
1-Butyl-3-(2-methoxypropyl)thiourea
CID 102697393
1-(2,2-Dimethylbutyl)-3-(2-methoxyethyl)thiourea
CID 103461008
1-(2,2-Dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 103461012
1-[(1-Ethylcyclopropyl)methyl]-3-(2-methoxyethyl)thiourea
CID 103734937
1-[(1-Ethylcyclopropyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 103734946

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 102700050) is 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is COC(C)CNC(=S)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is CHUWOCWEVCADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-10(16-7)8-14-11(17)15-13(5,6)9-12(2,3)4/h10H,8-9H2,1-7H3,(H2,14,15,17).
What are the key properties of 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 260.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 102700050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).