methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate

C16H14ClN3S2 — CID 169363665

IUPACmethyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1SCc1cccc(Cl)c1)NC#N
InChIInChI=1S/C16H14ClN3S2/c1-21-16(19-11-18)20-14-7-2-3-8-15(14)22-10-12-5-4-6-13(17)9-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyQTVFQGIRLABGSP-UHFFFAOYSA-N
MW347.90 g/mol
LogP5.05
Rot. Bonds4

About methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363665) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
PubChem CID169363665
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Namemethyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccccc1SCc1cccc(Cl)c1)NC#N
InChIInChI=1S/C16H14ClN3S2/c1-21-16(19-11-18)20-14-7-2-3-8-15(14)22-10-12-5-4-6-13(17)9-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyQTVFQGIRLABGSP-UHFFFAOYSA-N
XLogP5.05
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.90
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
methyl N'-[5-chloro-2-(2,2-difluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363784
methyl N'-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-cyanocarbamimidothioate
CID 169364391
methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
CID 169362699
methyl N-cyano-N'-(3,5-dichloro-2-hydroxyphenyl)carbamimidothioate
CID 169360390
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169363712
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate (CID 169363665) is methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccccc1SCc1cccc(Cl)c1)NC#N.
What is the InChIKey of methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is QTVFQGIRLABGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c1-21-16(19-11-18)20-14-7-2-3-8-15(14)22-10-12-5-4-6-13(17)9-12/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 347.90 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).