N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline

C16H26N2S — CID 115719880

IUPACN,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
SMILESCC(NCC1CCSCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-12-14-8-10-19-11-9-14)15-4-6-16(7-5-15)18(2)3/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyPUMNMHNMGMYLJX-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.55
Rot. Bonds5

About N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline

N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline (PubChem CID 115719880) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
PubChem CID115719880
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC NameN,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
SMILESCC(NCC1CCSCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-12-14-8-10-19-11-9-14)15-4-6-16(7-5-15)18(2)3/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyPUMNMHNMGMYLJX-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625455
4-[1-[(1-cyclopropylcyclopropyl)methylamino]ethyl]-N,N-dimethylaniline
CID 103904163
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295342
N-(cyclobutylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43298332
N-[1-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635758
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43215868
1-(6-methoxynaphthalen-2-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107166080
1-(2-bromophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625440

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline (CID 115719880) is N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline is CC(NCC1CCSCC1)c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline?
The InChIKey is PUMNMHNMGMYLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(17-12-14-8-10-19-11-9-14)15-4-6-16(7-5-15)18(2)3/h4-7,13-14,17H,8-12H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline?
N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline has a molecular weight of 278.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline is sourced from PubChem (CID 115719880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).