5-tert-butyl-2-methylbenzenecarbothioamide

C12H17NS — CID 82077580

IUPAC5-tert-butyl-2-methylbenzenecarbothioamide
SMILESCc1ccc(C(C)(C)C)cc1C(N)=S
InChIInChI=1S/C12H17NS/c1-8-5-6-9(12(2,3)4)7-10(8)11(13)14/h5-7H,1-4H3,(H2,13,14)
InChIKeyGNOJCYHHFGHEKK-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.93
Rot. Bonds1

About 5-tert-butyl-2-methylbenzenecarbothioamide

5-tert-butyl-2-methylbenzenecarbothioamide (PubChem CID 82077580) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-tert-butyl-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name5-tert-butyl-2-methylbenzenecarbothioamide
PubChem CID82077580
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name5-tert-butyl-2-methylbenzenecarbothioamide
SMILESCc1ccc(C(C)(C)C)cc1C(N)=S
InChIInChI=1S/C12H17NS/c1-8-5-6-9(12(2,3)4)7-10(8)11(13)14/h5-7H,1-4H3,(H2,13,14)
InChIKeyGNOJCYHHFGHEKK-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[amino-[2-[amino(azaniumylidene)methyl]-4-tert-butylphenyl]methylidene]azanium
CID 6346939
1-(5-tert-butyl-2-methylphenyl)ethanimine
CID 175634188
2-amino-1-(5-tert-butyl-2-methylphenyl)-3-hydroxypropan-1-one
CID 116920619
3-amino-1-(5-tert-butyl-2-methylphenyl)-2-methylpropan-1-one
CID 116915472
5-tert-butyl-2-methylaniline
CID 13089979
2-(aminomethyl)-5-tert-butylbenzamide
CID 140516367
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317
6-tert-butyl-2-methylpyridine-3-carbothioamide
CID 82452175
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
5-(1,1-difluoroethyl)-N'-ethyl-2-methylbenzenecarboximidamide
CID 144678019
(5-tert-butyl-2-methylphenyl)-piperidin-4-ylmethanone
CID 82049671
bis(5-tert-butyl-2-methylphenyl)phosphinous acid
CID 71196791

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylbenzenecarbothioamide?
The IUPAC name of 5-tert-butyl-2-methylbenzenecarbothioamide (CID 82077580) is 5-tert-butyl-2-methylbenzenecarbothioamide.
What is the SMILES notation for 5-tert-butyl-2-methylbenzenecarbothioamide?
The canonical SMILES for 5-tert-butyl-2-methylbenzenecarbothioamide is Cc1ccc(C(C)(C)C)cc1C(N)=S.
What is the InChIKey of 5-tert-butyl-2-methylbenzenecarbothioamide?
The InChIKey is GNOJCYHHFGHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-8-5-6-9(12(2,3)4)7-10(8)11(13)14/h5-7H,1-4H3,(H2,13,14).
What are the key properties of 5-tert-butyl-2-methylbenzenecarbothioamide?
5-tert-butyl-2-methylbenzenecarbothioamide has a molecular weight of 207.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylbenzenecarbothioamide is sourced from PubChem (CID 82077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).