ethane;N,N,3-trimethylbenzenecarbothioamide

C12H19NS — CID 143449435

IUPACethane;N,N,3-trimethylbenzenecarbothioamide
SMILESCC.Cc1cccc(C(=S)N(C)C)c1
InChIInChI=1S/C10H13NS.C2H6/c1-8-5-4-6-9(7-8)10(12)11(2)3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyQIVWNEUAPABFEK-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.26
Rot. Bonds1

About ethane;N,N,3-trimethylbenzenecarbothioamide

ethane;N,N,3-trimethylbenzenecarbothioamide (PubChem CID 143449435) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is ethane;N,N,3-trimethylbenzenecarbothioamide.

Molecular Properties

Compound Nameethane;N,N,3-trimethylbenzenecarbothioamide
PubChem CID143449435
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Nameethane;N,N,3-trimethylbenzenecarbothioamide
SMILESCC.Cc1cccc(C(=S)N(C)C)c1
InChIInChI=1S/C10H13NS.C2H6/c1-8-5-4-6-9(7-8)10(12)11(2)3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyQIVWNEUAPABFEK-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
CID 23333039
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
ethane;methanol;1,3-xylene
CID 156743127
bis(3-methylphenyl)methanone
CID 17848
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 167709287
ethane;1,3-xylene
CID 54570178
N-amino-N,3-dimethylbenzenecarboximidamide;ethane
CID 143051619
(3-methylbenzoyl)azanium
CID 153183849
3-methylbenzoic acid
CID 7418
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766

Frequently Asked Questions

What is the IUPAC name of ethane;N,N,3-trimethylbenzenecarbothioamide?
The IUPAC name of ethane;N,N,3-trimethylbenzenecarbothioamide (CID 143449435) is ethane;N,N,3-trimethylbenzenecarbothioamide.
What is the SMILES notation for ethane;N,N,3-trimethylbenzenecarbothioamide?
The canonical SMILES for ethane;N,N,3-trimethylbenzenecarbothioamide is CC.Cc1cccc(C(=S)N(C)C)c1.
What is the InChIKey of ethane;N,N,3-trimethylbenzenecarbothioamide?
The InChIKey is QIVWNEUAPABFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS.C2H6/c1-8-5-4-6-9(7-8)10(12)11(2)3;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;N,N,3-trimethylbenzenecarbothioamide?
ethane;N,N,3-trimethylbenzenecarbothioamide has a molecular weight of 209.36 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,N,3-trimethylbenzenecarbothioamide is sourced from PubChem (CID 143449435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).