S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate

C14H14N2OS2 — CID 88794818

IUPACS-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
SMILESCSc1ccc(NC(=O)SCc2cccnc2)cc1
InChIInChI=1S/C14H14N2OS2/c1-18-13-6-4-12(5-7-13)16-14(17)19-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)
InChIKeyRSFXNYZCFGZORN-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.27
Rot. Bonds4

About S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate

S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate (PubChem CID 88794818) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate.

Molecular Properties

Compound NameS-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
PubChem CID88794818
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC NameS-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
SMILESCSc1ccc(NC(=O)SCc2cccnc2)cc1
InChIInChI=1S/C14H14N2OS2/c1-18-13-6-4-12(5-7-13)16-14(17)19-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)
InChIKeyRSFXNYZCFGZORN-UHFFFAOYSA-N
XLogP4.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161

Frequently Asked Questions

What is the IUPAC name of S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate?
The IUPAC name of S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate (CID 88794818) is S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate.
What is the SMILES notation for S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate?
The canonical SMILES for S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate is CSc1ccc(NC(=O)SCc2cccnc2)cc1.
What is the InChIKey of S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate?
The InChIKey is RSFXNYZCFGZORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-18-13-6-4-12(5-7-13)16-14(17)19-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate?
S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate has a molecular weight of 290.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate is sourced from PubChem (CID 88794818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).