phenyl N-(aminomethyl)carbamodithioate

C8H10N2S2 — CID 174863099

IUPACphenyl N-(aminomethyl)carbamodithioate
SMILESNCNC(=S)Sc1ccccc1
InChIInChI=1S/C8H10N2S2/c9-6-10-8(11)12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)
InChIKeyZMUXSZZGGFKTTO-UHFFFAOYSA-N
MW198.32 g/mol
LogP1.57
Rot. Bonds2

About phenyl N-(aminomethyl)carbamodithioate

phenyl N-(aminomethyl)carbamodithioate (PubChem CID 174863099) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is phenyl N-(aminomethyl)carbamodithioate.

Molecular Properties

Compound Namephenyl N-(aminomethyl)carbamodithioate
PubChem CID174863099
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC Namephenyl N-(aminomethyl)carbamodithioate
SMILESNCNC(=S)Sc1ccccc1
InChIInChI=1S/C8H10N2S2/c9-6-10-8(11)12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)
InChIKeyZMUXSZZGGFKTTO-UHFFFAOYSA-N
XLogP1.57
TPSA38.05 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 ≤ 51.57
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

CID 157222783
CID 157222783
S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
CID 162410967
phenylsulfanylmethanedithioate
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butyl N-phenylsulfanylcarbothioylcarbamate
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O-phenyl N-(aminomethyl)carbamothioate
CID 174929388
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
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CID 11063386
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
phenyl N,N-difluorocarbamodithioate
CID 87641892
(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
CID 11808713
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
phenyl N,N-dipropylcarbamodithioate
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Frequently Asked Questions

What is the IUPAC name of phenyl N-(aminomethyl)carbamodithioate?
The IUPAC name of phenyl N-(aminomethyl)carbamodithioate (CID 174863099) is phenyl N-(aminomethyl)carbamodithioate.
What is the SMILES notation for phenyl N-(aminomethyl)carbamodithioate?
The canonical SMILES for phenyl N-(aminomethyl)carbamodithioate is NCNC(=S)Sc1ccccc1.
What is the InChIKey of phenyl N-(aminomethyl)carbamodithioate?
The InChIKey is ZMUXSZZGGFKTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c9-6-10-8(11)12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11).
What are the key properties of phenyl N-(aminomethyl)carbamodithioate?
phenyl N-(aminomethyl)carbamodithioate has a molecular weight of 198.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(aminomethyl)carbamodithioate is sourced from PubChem (CID 174863099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).