[(S)-amino(phenyl)methyl] carbamodithioate

C8H10N2S2 — CID 88798677

IUPAC[(S)-amino(phenyl)methyl] carbamodithioate
SMILESNC(=S)S[C@H](N)c1ccccc1
InChIInChI=1S/C8H10N2S2/c9-7(12-8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)/t7-/m0/s1
InChIKeyIUWHLALTLLPRKH-ZETCQYMHSA-N
MW198.32 g/mol
LogP1.62
Rot. Bonds2

About [(S)-amino(phenyl)methyl] carbamodithioate

[(S)-amino(phenyl)methyl] carbamodithioate (PubChem CID 88798677) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is [(S)-amino(phenyl)methyl] carbamodithioate.

Molecular Properties

Compound Name[(S)-amino(phenyl)methyl] carbamodithioate
PubChem CID88798677
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Name[(S)-amino(phenyl)methyl] carbamodithioate
SMILESNC(=S)S[C@H](N)c1ccccc1
InChIInChI=1S/C8H10N2S2/c9-7(12-8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)/t7-/m0/s1
InChIKeyIUWHLALTLLPRKH-ZETCQYMHSA-N
XLogP1.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[amino(phenyl)methyl]thiohydroxylamine
CID 144591958
2-benzhydrylsulfanylethanethioamide
CID 118871449
1-benzhydrylsulfanylethenamine;diphenylmethanol;thiourea
CID 158106249
1-benzhydrylsulfanylethenamine;diphenylmethanol;methane;thiourea
CID 161119503
[amino(phenyl)methyl] carbamate
CID 66688538
[amino(benzhydrylsulfanyl)methylidene]azanium chloride
CID 165339375
1-benzhydrylsulfanylethenamine;methane
CID 143471455
CID 157222783
CID 157222783
[(2,2-diphenylacetyl)amino]thiourea
CID 12636581
[(1R)-1-phenylethyl]thiourea
CID 696701
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299

Frequently Asked Questions

What is the IUPAC name of [(S)-amino(phenyl)methyl] carbamodithioate?
The IUPAC name of [(S)-amino(phenyl)methyl] carbamodithioate (CID 88798677) is [(S)-amino(phenyl)methyl] carbamodithioate.
What is the SMILES notation for [(S)-amino(phenyl)methyl] carbamodithioate?
The canonical SMILES for [(S)-amino(phenyl)methyl] carbamodithioate is NC(=S)S[C@H](N)c1ccccc1.
What is the InChIKey of [(S)-amino(phenyl)methyl] carbamodithioate?
The InChIKey is IUWHLALTLLPRKH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10N2S2/c9-7(12-8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)/t7-/m0/s1.
What are the key properties of [(S)-amino(phenyl)methyl] carbamodithioate?
[(S)-amino(phenyl)methyl] carbamodithioate has a molecular weight of 198.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-amino(phenyl)methyl] carbamodithioate is sourced from PubChem (CID 88798677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).