1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea

C14H30N2OS — CID 103601039

IUPAC1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
SMILESCOCC(C)NC(=S)NCCCCCCC(C)C
InChIInChI=1S/C14H30N2OS/c1-12(2)9-7-5-6-8-10-15-14(18)16-13(3)11-17-4/h12-13H,5-11H2,1-4H3,(H2,15,16,18)
InChIKeyHZUZITNAFJCZKY-UHFFFAOYSA-N
MW274.47 g/mol
LogP3.09
Rot. Bonds10

About 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea

1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea (PubChem CID 103601039) has the molecular formula C14H30N2OS and a molecular weight of 274.47 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
PubChem CID103601039
Molecular FormulaC14H30N2OS
Molecular Weight274.47 g/mol
Exact Mass274.21
IUPAC Name1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
SMILESCOCC(C)NC(=S)NCCCCCCC(C)C
InChIInChI=1S/C14H30N2OS/c1-12(2)9-7-5-6-8-10-15-14(18)16-13(3)11-17-4/h12-13H,5-11H2,1-4H3,(H2,15,16,18)
InChIKeyHZUZITNAFJCZKY-UHFFFAOYSA-N
XLogP3.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea (CID 103601039) is 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea is COCC(C)NC(=S)NCCCCCCC(C)C.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea?
The InChIKey is HZUZITNAFJCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2OS/c1-12(2)9-7-5-6-8-10-15-14(18)16-13(3)11-17-4/h12-13H,5-11H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea has a molecular weight of 274.47 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea is sourced from PubChem (CID 103601039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).