(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate

C12H17ClN2S — CID 8775217

IUPAC(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
SMILESCC(C)C/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyFMPPDHNYBDTSMR-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.54
Rot. Bonds4

About (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate

(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate (PubChem CID 8775217) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
PubChem CID8775217
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
SMILESCC(C)C/N=C(\N)SCc1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyFMPPDHNYBDTSMR-UHFFFAOYSA-N
XLogP3.54
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-chlorophenyl)methyl N'-prop-2-enylcarbamimidothioate
CID 8776256
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775212
(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
CID 6536764
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
CID 103288540
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
CID 8776217
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate (CID 8775217) is (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate is CC(C)C/N=C(\N)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The InChIKey is FMPPDHNYBDTSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-9(2)7-15-12(14)16-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate has a molecular weight of 256.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate is sourced from PubChem (CID 8775217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).