(4-tert-butylanilino)methanethiol

C11H17NS — CID 88942833

IUPAC(4-tert-butylanilino)methanethiol
SMILESCC(C)(C)c1ccc(NCS)cc1
InChIInChI=1S/C11H17NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7,12-13H,8H2,1-3H3
InChIKeyQVSDVYXIVILLAO-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.28
Rot. Bonds2

About (4-tert-butylanilino)methanethiol

(4-tert-butylanilino)methanethiol (PubChem CID 88942833) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (4-tert-butylanilino)methanethiol.

Molecular Properties

Compound Name(4-tert-butylanilino)methanethiol
PubChem CID88942833
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(4-tert-butylanilino)methanethiol
SMILESCC(C)(C)c1ccc(NCS)cc1
InChIInChI=1S/C11H17NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7,12-13H,8H2,1-3H3
InChIKeyQVSDVYXIVILLAO-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(2,2-difluoroethyl)aniline
CID 60922267
4-tert-butyl-N-but-2-ynylaniline
CID 62309729
(4-tert-butylphenyl)hydrazine
CID 2773676
1-(4-tert-butylanilino)propane-1-thiol
CID 166823904
1-(4-tert-butylanilino)-2-phenylpropan-2-ol
CID 62373659
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79168001
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
N"-(4-tert-butylphenyl)methanetriamine
CID 166823886
4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
4-tert-butyl-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43758536
methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylanilino)methanethiol?
The IUPAC name of (4-tert-butylanilino)methanethiol (CID 88942833) is (4-tert-butylanilino)methanethiol.
What is the SMILES notation for (4-tert-butylanilino)methanethiol?
The canonical SMILES for (4-tert-butylanilino)methanethiol is CC(C)(C)c1ccc(NCS)cc1.
What is the InChIKey of (4-tert-butylanilino)methanethiol?
The InChIKey is QVSDVYXIVILLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7,12-13H,8H2,1-3H3.
What are the key properties of (4-tert-butylanilino)methanethiol?
(4-tert-butylanilino)methanethiol has a molecular weight of 195.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylanilino)methanethiol is sourced from PubChem (CID 88942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).