(2-chlorophenyl)methyl N'-aminocarbamimidothioate

C8H10ClN3S — CID 134100119

IUPAC(2-chlorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12)
InChIKeyFGUNYDBXDDSPJS-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.76
Rot. Bonds2

About (2-chlorophenyl)methyl N'-aminocarbamimidothioate

(2-chlorophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 134100119) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-aminocarbamimidothioate
PubChem CID134100119
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name(2-chlorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C8H10ClN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12)
InChIKeyFGUNYDBXDDSPJS-UHFFFAOYSA-N
XLogP1.76
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775217
(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate
CID 8776256
(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
CID 6536764
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
quinolin-4-ylmethyl N'-aminocarbamimidothioate
CID 79240810
(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
3-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxypropanimidamide
CID 103288542
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-aminocarbamimidothioate (CID 134100119) is (2-chlorophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-aminocarbamimidothioate is N/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is FGUNYDBXDDSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c9-7-4-2-1-3-6(7)5-13-8(10)12-11/h1-4H,5,11H2,(H2,10,12).
What are the key properties of (2-chlorophenyl)methyl N'-aminocarbamimidothioate?
(2-chlorophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 215.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 134100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).