3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

C14H20N2OS — CID 64599126

IUPAC3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESCOCC1CCN(Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H20N2OS/c1-17-10-12-5-6-16(9-12)8-11-3-2-4-13(7-11)14(15)18/h2-4,7,12H,5-6,8-10H2,1H3,(H2,15,18)
InChIKeyDHUWRYWHCKYHTP-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.79
Rot. Bonds5

About 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 64599126) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID64599126
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESCOCC1CCN(Cc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H20N2OS/c1-17-10-12-5-6-16(9-12)8-11-3-2-4-13(7-11)14(15)18/h2-4,7,12H,5-6,8-10H2,1H3,(H2,15,18)
InChIKeyDHUWRYWHCKYHTP-UHFFFAOYSA-N
XLogP1.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
N-[[3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]ethanamine
CID 64583996
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
1-[[3-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole
CID 99937518
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 64599126) is 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is COCC1CCN(Cc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is DHUWRYWHCKYHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-10-12-5-6-16(9-12)8-11-3-2-4-13(7-11)14(15)18/h2-4,7,12H,5-6,8-10H2,1H3,(H2,15,18).
What are the key properties of 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 64599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).