1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea

C11H22N2OS2 — CID 115625074

IUPAC1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
SMILESCOCC(C)NC(=S)NCC1CCSCC1
InChIInChI=1S/C11H22N2OS2/c1-9(8-14-2)13-11(15)12-7-10-3-5-16-6-4-10/h9-10H,3-8H2,1-2H3,(H2,12,13,15)
InChIKeyJORJHYWXGLQOAC-UHFFFAOYSA-N
MW262.44 g/mol
LogP1.63
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea

1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea (PubChem CID 115625074) has the molecular formula C11H22N2OS2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
PubChem CID115625074
Molecular FormulaC11H22N2OS2
Molecular Weight262.44 g/mol
Exact Mass262.12
IUPAC Name1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
SMILESCOCC(C)NC(=S)NCC1CCSCC1
InChIInChI=1S/C11H22N2OS2/c1-9(8-14-2)13-11(15)12-7-10-3-5-16-6-4-10/h9-10H,3-8H2,1-2H3,(H2,12,13,15)
InChIKeyJORJHYWXGLQOAC-UHFFFAOYSA-N
XLogP1.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea
CID 115599640
1-propan-2-yl-3-(thiolan-3-ylmethyl)thiourea
CID 107295534
1-(1-methoxypropan-2-yl)-3-[2-(3-methylcyclohexyl)ethyl]thiourea
CID 115629430
1-(2,3-dimethylbutyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115642333
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
CID 114095795
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039
N-(thian-4-ylmethyl)acetamide
CID 91415666
3-(1-methoxypropan-2-ylcarbamothioylamino)-N-methylpropanamide
CID 116508069
N-(2-methoxyethyl)-2-(1-methoxypropan-2-ylcarbamothioylamino)acetamide
CID 115573844

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea (CID 115625074) is 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea is COCC(C)NC(=S)NCC1CCSCC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea?
The InChIKey is JORJHYWXGLQOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS2/c1-9(8-14-2)13-11(15)12-7-10-3-5-16-6-4-10/h9-10H,3-8H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea has a molecular weight of 262.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea is sourced from PubChem (CID 115625074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).