1-(3-methoxy-2-methylpropyl)-3-propylthiourea

C9H20N2OS — CID 115593935

IUPAC1-(3-methoxy-2-methylpropyl)-3-propylthiourea
SMILESCCCNC(=S)NCC(C)COC
InChIInChI=1S/C9H20N2OS/c1-4-5-10-9(13)11-6-8(2)7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyQESBCCWJPKWGGF-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.14
Rot. Bonds6

About 1-(3-methoxy-2-methylpropyl)-3-propylthiourea

1-(3-methoxy-2-methylpropyl)-3-propylthiourea (PubChem CID 115593935) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylpropyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-methylpropyl)-3-propylthiourea
PubChem CID115593935
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-(3-methoxy-2-methylpropyl)-3-propylthiourea
SMILESCCCNC(=S)NCC(C)COC
InChIInChI=1S/C9H20N2OS/c1-4-5-10-9(13)11-6-8(2)7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyQESBCCWJPKWGGF-UHFFFAOYSA-N
XLogP1.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.14
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-(3-methoxy-2-methylpropyl)-3-methylthiourea
CID 115593939
1-[(2S)-2-hydroxypropyl]-3-propylthiourea
CID 131211878
methyl N-(3-methoxy-2-methylpropyl)carbamate
CID 115593989
1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
CID 115642325
1-ethyl-3-(3-methoxy-2-methylpropyl)urea
CID 115593972
1-(2-methoxyethyl)-3-(2-methylsulfanylpropyl)thiourea
CID 115760801
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)thiourea
CID 103603991
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
2-[2-(propylcarbamothioylamino)ethoxy]acetamide
CID 106235159
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylpropyl)-3-propylthiourea?
The IUPAC name of 1-(3-methoxy-2-methylpropyl)-3-propylthiourea (CID 115593935) is 1-(3-methoxy-2-methylpropyl)-3-propylthiourea.
What is the SMILES notation for 1-(3-methoxy-2-methylpropyl)-3-propylthiourea?
The canonical SMILES for 1-(3-methoxy-2-methylpropyl)-3-propylthiourea is CCCNC(=S)NCC(C)COC.
What is the InChIKey of 1-(3-methoxy-2-methylpropyl)-3-propylthiourea?
The InChIKey is QESBCCWJPKWGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-5-10-9(13)11-6-8(2)7-12-3/h8H,4-7H2,1-3H3,(H2,10,11,13).
What are the key properties of 1-(3-methoxy-2-methylpropyl)-3-propylthiourea?
1-(3-methoxy-2-methylpropyl)-3-propylthiourea has a molecular weight of 204.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylpropyl)-3-propylthiourea is sourced from PubChem (CID 115593935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).