ethyl-(4-methylphenyl)carbamodithioic acid

C10H13NS2 — CID 154283267

IUPACethyl-(4-methylphenyl)carbamodithioic acid
SMILESCCN(C(=S)S)c1ccc(C)cc1
InChIInChI=1S/C10H13NS2/c1-3-11(10(12)13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyCIFOMYNCBNAGDB-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.04
Rot. Bonds2

About ethyl-(4-methylphenyl)carbamodithioic acid

ethyl-(4-methylphenyl)carbamodithioic acid (PubChem CID 154283267) has the molecular formula C10H13NS2 and a molecular weight of 211.35 g/mol. Its IUPAC name is ethyl-(4-methylphenyl)carbamodithioic acid.

Molecular Properties

Compound Nameethyl-(4-methylphenyl)carbamodithioic acid
PubChem CID154283267
Molecular FormulaC10H13NS2
Molecular Weight211.35 g/mol
Exact Mass211.05
IUPAC Nameethyl-(4-methylphenyl)carbamodithioic acid
SMILESCCN(C(=S)S)c1ccc(C)cc1
InChIInChI=1S/C10H13NS2/c1-3-11(10(12)13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyCIFOMYNCBNAGDB-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-ethyl-N-(4-methylphenyl)acetamide
CID 143607666
iron(3+);tris(methyl-(4-methylphenyl)carbamodithioic acid)
CID 50909601
N-ethyl-N-(4-methylphenyl)-3-sulfanylpropanamide
CID 107027712
N-ethyl-2-methyl-N-(4-methylphenyl)propanamide
CID 60737044
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225
N-ethyl-N-(4-methylphenyl)butanimidamide
CID 63177233
3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide
CID 130707368
3-amino-1-ethyl-2-methyl-1-(4-methylphenyl)guanidine
CID 116510832
N-ethyl-N-(4-methylphenyl)cyclopentanecarboximidamide
CID 63176335
N-ethyl-N-(4-methylphenyl)azepane-1-carboxamide
CID 116655376
N-ethyl-N,4-dimethylaniline
CID 3036494
N-ethyl-N-(4-methylphenyl)-2-propoxyacetamide
CID 113227387

Frequently Asked Questions

What is the IUPAC name of ethyl-(4-methylphenyl)carbamodithioic acid?
The IUPAC name of ethyl-(4-methylphenyl)carbamodithioic acid (CID 154283267) is ethyl-(4-methylphenyl)carbamodithioic acid.
What is the SMILES notation for ethyl-(4-methylphenyl)carbamodithioic acid?
The canonical SMILES for ethyl-(4-methylphenyl)carbamodithioic acid is CCN(C(=S)S)c1ccc(C)cc1.
What is the InChIKey of ethyl-(4-methylphenyl)carbamodithioic acid?
The InChIKey is CIFOMYNCBNAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-3-11(10(12)13)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl-(4-methylphenyl)carbamodithioic acid?
ethyl-(4-methylphenyl)carbamodithioic acid has a molecular weight of 211.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-methylphenyl)carbamodithioic acid is sourced from PubChem (CID 154283267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).