methyl N-phenylcarbamodithioate

C8H9NS2 — CID 3032344

IUPACmethyl N-phenylcarbamodithioate
SMILESCSC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NS2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyMOOSRNWDPWTOBF-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.75
Rot. Bonds1

About methyl N-phenylcarbamodithioate

methyl N-phenylcarbamodithioate (PubChem CID 3032344) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is methyl N-phenylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-phenylcarbamodithioate
PubChem CID3032344
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Namemethyl N-phenylcarbamodithioate
SMILESCSC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NS2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyMOOSRNWDPWTOBF-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-Methyl-3-phenylthiourea
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Nsc190763
CID 302991
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
N,N''-1,4-Phenylenebis(thiourea)
CID 684351
O-propyl phenylthiocarbamate
CID 2172803
Urea, 1,1'-m-phenylenebis(2-thio-
CID 2760373
N-Phenylmethanethioamide
CID 3032341

Frequently Asked Questions

What is the IUPAC name of methyl N-phenylcarbamodithioate?
The IUPAC name of methyl N-phenylcarbamodithioate (CID 3032344) is methyl N-phenylcarbamodithioate.
What is the SMILES notation for methyl N-phenylcarbamodithioate?
The canonical SMILES for methyl N-phenylcarbamodithioate is CSC(=S)Nc1ccccc1.
What is the InChIKey of methyl N-phenylcarbamodithioate?
The InChIKey is MOOSRNWDPWTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of methyl N-phenylcarbamodithioate?
methyl N-phenylcarbamodithioate has a molecular weight of 183.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenylcarbamodithioate is sourced from PubChem (CID 3032344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).