1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea

C12H25N3OS — CID 115618335

IUPAC1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCC1CCCN(C)C1
InChIInChI=1S/C12H25N3OS/c1-15-7-3-5-11(10-15)9-14-12(17)13-6-4-8-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyKBZCSCRNTUGEJS-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.83
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea

1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea (PubChem CID 115618335) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
PubChem CID115618335
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCC1CCCN(C)C1
InChIInChI=1S/C12H25N3OS/c1-15-7-3-5-11(10-15)9-14-12(17)13-6-4-8-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyKBZCSCRNTUGEJS-UHFFFAOYSA-N
XLogP0.83
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.83
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-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
CID 115599220
1-butyl-3-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 116507549
1-(2-methoxyethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758540
1-(2-methoxyethyl)-3-(1-methylpiperidin-3-yl)thiourea
CID 115590134
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea
CID 116509298
2-amino-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 62475604
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-[(1-methylpiperidin-4-yl)methyl]-3-propylthiourea
CID 115602001
2-(3-methoxypropoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 103178617
2-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 63849542

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea (CID 115618335) is 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea is COCCCNC(=S)NCC1CCCN(C)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The InChIKey is KBZCSCRNTUGEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-15-7-3-5-11(10-15)9-14-12(17)13-6-4-8-16-2/h11H,3-10H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea has a molecular weight of 259.42 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea is sourced from PubChem (CID 115618335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).