2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate

C15H18N4S2 — CID 169053067

IUPAC2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCSc2ncccn2)cc1
InChIInChI=1S/C15H18N4S2/c16-14(17)20-10-6-12-2-4-13(5-3-12)7-11-21-15-18-8-1-9-19-15/h1-5,8-9H,6-7,10-11H2,(H3,16,17)
InChIKeyDOIALNPVRWHJSZ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.98
Rot. Bonds7

About 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate

2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate (PubChem CID 169053067) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
PubChem CID169053067
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCSc2ncccn2)cc1
InChIInChI=1S/C15H18N4S2/c16-14(17)20-10-6-12-2-4-13(5-3-12)7-11-21-15-18-8-1-9-19-15/h1-5,8-9H,6-7,10-11H2,(H3,16,17)
InChIKeyDOIALNPVRWHJSZ-UHFFFAOYSA-N
XLogP2.98
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
CID 170226142
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
CID 157224003
benzyl carbamimidothioate;hydron;iodide
CID 174804173

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate (CID 169053067) is 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(CCSc2ncccn2)cc1.
What is the InChIKey of 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The InChIKey is DOIALNPVRWHJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c16-14(17)20-10-6-12-2-4-13(5-3-12)7-11-21-15-18-8-1-9-19-15/h1-5,8-9H,6-7,10-11H2,(H3,16,17).
What are the key properties of 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate?
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate has a molecular weight of 318.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 169053067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).