methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate

C16H17N3O2S — CID 940583

IUPACmethyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22)
InChIKeySSJVNSFDLNOFNX-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate (PubChem CID 940583) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
PubChem CID940583
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Namemethyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22)
InChIKeySSJVNSFDLNOFNX-UHFFFAOYSA-N
XLogP2.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.28
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

N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100639374
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate (CID 940583) is methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate?
The InChIKey is SSJVNSFDLNOFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22).
What are the key properties of methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate has a molecular weight of 315.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 940583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).