1-(4-tert-butylanilino)propane-1-thiol

C13H21NS — CID 166823904

IUPAC1-(4-tert-butylanilino)propane-1-thiol
SMILESCCC(S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H21NS/c1-5-12(15)14-11-8-6-10(7-9-11)13(2,3)4/h6-9,12,14-15H,5H2,1-4H3
InChIKeySABNULZQDWTAHV-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.06
Rot. Bonds3

About 1-(4-tert-butylanilino)propane-1-thiol

1-(4-tert-butylanilino)propane-1-thiol (PubChem CID 166823904) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(4-tert-butylanilino)propane-1-thiol.

Molecular Properties

Compound Name1-(4-tert-butylanilino)propane-1-thiol
PubChem CID166823904
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(4-tert-butylanilino)propane-1-thiol
SMILESCCC(S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H21NS/c1-5-12(15)14-11-8-6-10(7-9-11)13(2,3)4/h6-9,12,14-15H,5H2,1-4H3
InChIKeySABNULZQDWTAHV-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.06
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

N"-(4-tert-butylphenyl)methanetriamine
CID 166823886
4-tert-butyl-N-(1-phenylbutan-2-yl)aniline
CID 79008661
4-tert-butyl-N-(3-methylbutan-2-yl)aniline
CID 43111550
(4-tert-butylanilino)methanethiol
CID 88942833
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
4-tert-butyl-N-(2,2-difluoroethyl)aniline
CID 60922267
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
2-(4-tert-butylanilino)-N-methylpropanamide
CID 43085951
(4-tert-butylphenyl)hydrazine
CID 2773676
1-(1-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63440017
4-N-pentan-3-yl-1-N-[2-[4-(pentan-3-ylamino)anilino]ethyl]benzene-1,4-diamine
CID 126713399
4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
CID 54802739

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylanilino)propane-1-thiol?
The IUPAC name of 1-(4-tert-butylanilino)propane-1-thiol (CID 166823904) is 1-(4-tert-butylanilino)propane-1-thiol.
What is the SMILES notation for 1-(4-tert-butylanilino)propane-1-thiol?
The canonical SMILES for 1-(4-tert-butylanilino)propane-1-thiol is CCC(S)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylanilino)propane-1-thiol?
The InChIKey is SABNULZQDWTAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-12(15)14-11-8-6-10(7-9-11)13(2,3)4/h6-9,12,14-15H,5H2,1-4H3.
What are the key properties of 1-(4-tert-butylanilino)propane-1-thiol?
1-(4-tert-butylanilino)propane-1-thiol has a molecular weight of 223.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylanilino)propane-1-thiol is sourced from PubChem (CID 166823904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).