tert-butyl N-phenylcarbamodithioate

C11H15NS2 — CID 100915333

IUPACtert-butyl N-phenylcarbamodithioate
SMILESCC(C)(C)SC(=S)Nc1ccccc1
InChIInChI=1S/C11H15NS2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
InChIKeyOVSVVNVWBCGMQN-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl N-phenylcarbamodithioate

tert-butyl N-phenylcarbamodithioate (PubChem CID 100915333) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is tert-butyl N-phenylcarbamodithioate.

Molecular Properties

Compound Nametert-butyl N-phenylcarbamodithioate
PubChem CID100915333
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Nametert-butyl N-phenylcarbamodithioate
SMILESCC(C)(C)SC(=S)Nc1ccccc1
InChIInChI=1S/C11H15NS2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
InChIKeyOVSVVNVWBCGMQN-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.92
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

bis(phenylcarbamothioylsulfanyl)lead
CID 141142278
1-(cyclodecapentaenyl)-3-methylthiourea
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nonyl N-phenylcarbamodithioate
CID 12948617
heptyl N-phenylcarbamodithioate
CID 86226187
(carbamoylamino) N-phenylcarbamodithioate
CID 174413845
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
[5-(phenylcarbamothioylsulfanyl)-1,3,4-thiadiazol-2-yl] N-phenylcarbamodithioate
CID 13071639
N-(3,3-dimethylbut-1-en-2-yl)aniline
CID 102590212
phenylcarbamodithioic acid;hydrochloride
CID 141118460
1-(methylamino)-3-phenylthiourea
CID 13456646
2-methyl-2-(phenylcarbamothioylamino)propanamide
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1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylcarbamodithioate?
The IUPAC name of tert-butyl N-phenylcarbamodithioate (CID 100915333) is tert-butyl N-phenylcarbamodithioate.
What is the SMILES notation for tert-butyl N-phenylcarbamodithioate?
The canonical SMILES for tert-butyl N-phenylcarbamodithioate is CC(C)(C)SC(=S)Nc1ccccc1.
What is the InChIKey of tert-butyl N-phenylcarbamodithioate?
The InChIKey is OVSVVNVWBCGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-phenylcarbamodithioate?
tert-butyl N-phenylcarbamodithioate has a molecular weight of 225.38 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylcarbamodithioate is sourced from PubChem (CID 100915333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).