1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea

C10H22N2OS2 — CID 115604044

IUPAC1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
SMILESCOCCCNC(=S)NCCC(C)SC
InChIInChI=1S/C10H22N2OS2/c1-9(15-3)5-7-12-10(14)11-6-4-8-13-2/h9H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyKTSLHNUQNCHQKM-UHFFFAOYSA-N
MW250.43 g/mol
LogP1.63
Rot. Bonds8

About 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea

1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea (PubChem CID 115604044) has the molecular formula C10H22N2OS2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
PubChem CID115604044
Molecular FormulaC10H22N2OS2
Molecular Weight250.43 g/mol
Exact Mass250.12
IUPAC Name1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
SMILESCOCCCNC(=S)NCCC(C)SC
InChIInChI=1S/C10H22N2OS2/c1-9(15-3)5-7-12-10(14)11-6-4-8-13-2/h9H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyKTSLHNUQNCHQKM-UHFFFAOYSA-N
XLogP1.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-(2-methylsulfanylpropyl)thiourea
CID 115760801
methyl N-(3-methoxypropyl)carbamodithioate
CID 23324215
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
N-(3-methoxypropyl)-2-(2-methylsulfanylpropylamino)propanamide
CID 115760932
N-(3-methoxypropyl)-2-methylsulfanylpropan-1-amine
CID 62581365
1-(3-methoxypropyl)-3-[(1-methylsulfanylcyclopentyl)methyl]thiourea
CID 114115865
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)thiourea
CID 103603991
1-(2-butoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115595506
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea (CID 115604044) is 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea is COCCCNC(=S)NCCC(C)SC.
What is the InChIKey of 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea?
The InChIKey is KTSLHNUQNCHQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS2/c1-9(15-3)5-7-12-10(14)11-6-4-8-13-2/h9H,4-8H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea?
1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea has a molecular weight of 250.43 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea is sourced from PubChem (CID 115604044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).