[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate

C14H13ClN2S — CID 8830091

IUPAC[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c15-12-8-6-11(7-9-12)13(18-14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H3,16,17)/t13-/m1/s1
InChIKeyKASFIWVVWIBJPR-CYBMUJFWSA-N
MW276.79 g/mol
LogP4.06
Rot. Bonds3

About [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate

[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate (PubChem CID 8830091) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate.

Molecular Properties

Compound Name[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
PubChem CID8830091
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c15-12-8-6-11(7-9-12)13(18-14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H3,16,17)/t13-/m1/s1
InChIKeyKASFIWVVWIBJPR-CYBMUJFWSA-N
XLogP4.06
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
[(S)-(4-chlorophenyl)-phenylmethyl] N'-cyclopentylcarbamimidothioate
CID 8775139
[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
CID 170228191
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
CID 21120044
1-benzhydrylsulfanylethenamine;methane
CID 143471455
[amino(benzhydrylsulfanyl)methylidene]azanium chloride
CID 165339375
1-benzhydryl-4-chlorobenzene
CID 13050205
3-(4-chlorophenyl)-3-imino-2-phenylpropan-1-amine
CID 123849493
[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
CID 8775554
1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
CID 158109227
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate?
The IUPAC name of [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate (CID 8830091) is [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate.
What is the SMILES notation for [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate?
The canonical SMILES for [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate is [H]/N=C(\N)S[C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate?
The InChIKey is KASFIWVVWIBJPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-12-8-6-11(7-9-12)13(18-14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H3,16,17)/t13-/m1/s1.
What are the key properties of [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate?
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate has a molecular weight of 276.79 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate is sourced from PubChem (CID 8830091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).