1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C14H19N3O2S — CID 106788713

IUPAC1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CN2CCCC2C(N)=O)ccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-19-12-7-9(4-5-10(12)14(16)20)8-17-6-2-3-11(17)13(15)18/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,20)
InChIKeyVYDRUTZZNKIITP-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.78
Rot. Bonds5

About 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 106788713) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID106788713
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CN2CCCC2C(N)=O)ccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-19-12-7-9(4-5-10(12)14(16)20)8-17-6-2-3-11(17)13(15)18/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,20)
InChIKeyVYDRUTZZNKIITP-UHFFFAOYSA-N
XLogP0.78
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
1-[(3-carbamothioyl-4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 107879282
2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 106788878
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 106788713) is 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(CN2CCCC2C(N)=O)ccc1C(N)=S.
What is the InChIKey of 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VYDRUTZZNKIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-19-12-7-9(4-5-10(12)14(16)20)8-17-6-2-3-11(17)13(15)18/h4-5,7,11H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,20).
What are the key properties of 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 106788713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).