1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea

C12H26N2OS — CID 115662333

IUPAC1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea
SMILESCCC(C)CC(C)NC(=S)NCCCOC
InChIInChI=1S/C12H26N2OS/c1-5-10(2)9-11(3)14-12(16)13-7-6-8-15-4/h10-11H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeySSVNONALNAWGML-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.31
Rot. Bonds8

About 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea

1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea (PubChem CID 115662333) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea
PubChem CID115662333
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea
SMILESCCC(C)CC(C)NC(=S)NCCCOC
InChIInChI=1S/C12H26N2OS/c1-5-10(2)9-11(3)14-12(16)13-7-6-8-15-4/h10-11H,5-9H2,1-4H3,(H2,13,14,16)
InChIKeySSVNONALNAWGML-UHFFFAOYSA-N
XLogP2.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.31
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-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea (CID 115662333) is 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea is CCC(C)CC(C)NC(=S)NCCCOC.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea?
The InChIKey is SSVNONALNAWGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-5-10(2)9-11(3)14-12(16)13-7-6-8-15-4/h10-11H,5-9H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea?
1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea has a molecular weight of 246.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-methylhexan-2-yl)thiourea is sourced from PubChem (CID 115662333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).