2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate

C14H17N3S3 — CID 169053158

IUPAC2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCSc2nccs2)cc1
InChIInChI=1S/C14H17N3S3/c15-13(16)18-8-5-11-1-3-12(4-2-11)6-9-19-14-17-7-10-20-14/h1-4,7,10H,5-6,8-9H2,(H3,15,16)
InChIKeyOHKWMYPAZSTFLA-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.65
Rot. Bonds7

About 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate

2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate (PubChem CID 169053158) has the molecular formula C14H17N3S3 and a molecular weight of 323.51 g/mol. Its IUPAC name is 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
PubChem CID169053158
Molecular FormulaC14H17N3S3
Molecular Weight323.51 g/mol
Exact Mass323.06
IUPAC Name2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCSc2nccs2)cc1
InChIInChI=1S/C14H17N3S3/c15-13(16)18-8-5-11-1-3-12(4-2-11)6-9-19-14-17-7-10-20-14/h1-4,7,10H,5-6,8-9H2,(H3,15,16)
InChIKeyOHKWMYPAZSTFLA-UHFFFAOYSA-N
XLogP3.65
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
4-[2-(1,3-thiazol-2-ylsulfanyl)ethoxy]benzenecarboximidamide
CID 61300986
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
CID 170226142
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate (CID 169053158) is 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(CCSc2nccs2)cc1.
What is the InChIKey of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate?
The InChIKey is OHKWMYPAZSTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S3/c15-13(16)18-8-5-11-1-3-12(4-2-11)6-9-19-14-17-7-10-20-14/h1-4,7,10H,5-6,8-9H2,(H3,15,16).
What are the key properties of 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate?
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate has a molecular weight of 323.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 169053158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).