methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate

C13H12ClN5S — CID 169362699

IUPACmethyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(Cn2cc(Cl)cn2)c1)NC#N
InChIInChI=1S/C13H12ClN5S/c1-20-13(16-9-15)18-12-4-2-3-10(5-12)7-19-8-11(14)6-17-19/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyCYZWCEFDNHGFLC-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.01
Rot. Bonds3

About methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate (PubChem CID 169362699) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
PubChem CID169362699
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Namemethyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc(Cn2cc(Cl)cn2)c1)NC#N
InChIInChI=1S/C13H12ClN5S/c1-20-13(16-9-15)18-12-4-2-3-10(5-12)7-19-8-11(14)6-17-19/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyCYZWCEFDNHGFLC-UHFFFAOYSA-N
XLogP3.01
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[4-(4-chloropyrazol-1-yl)phenyl]-N-cyanocarbamimidothioate
CID 169362724
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]carbamimidothioate
CID 169361064
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-[3-(4-phenylmethoxyphenyl)phenyl]carbamimidothioate
CID 169363745
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
methyl N-cyano-N'-[3-(furan-2-yl)phenyl]carbamimidothioate
CID 169361398

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate (CID 169362699) is methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1cccc(Cn2cc(Cl)cn2)c1)NC#N.
What is the InChIKey of methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate?
The InChIKey is CYZWCEFDNHGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-20-13(16-9-15)18-12-4-2-3-10(5-12)7-19-8-11(14)6-17-19/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate has a molecular weight of 305.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169362699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).