4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine

C11H20N4S — CID 79948119

IUPAC4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
SMILESCC1(C)CCSCC1NCCc1ncn[nH]1
InChIInChI=1S/C11H20N4S/c1-11(2)4-6-16-7-9(11)12-5-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyKRFCSZABROZLPF-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.47
Rot. Bonds4

About 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine

4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine (PubChem CID 79948119) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
PubChem CID79948119
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
SMILESCC1(C)CCSCC1NCCc1ncn[nH]1
InChIInChI=1S/C11H20N4S/c1-11(2)4-6-16-7-9(11)12-5-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyKRFCSZABROZLPF-UHFFFAOYSA-N
XLogP1.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethylthian-3-amine
CID 79948121
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutan-1-amine
CID 130554368
2,4,4-trimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexan-1-amine
CID 81321368
1,3,3-trimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 64548695
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
4,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)oxolan-3-amine
CID 130698407
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 103561977
N-[[1-(dimethylamino)cyclopentyl]methyl]-4,4-dimethylthian-3-amine
CID 83107348
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853646

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine (CID 79948119) is 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine is CC1(C)CCSCC1NCCc1ncn[nH]1.
What is the InChIKey of 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The InChIKey is KRFCSZABROZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-11(2)4-6-16-7-9(11)12-5-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine has a molecular weight of 240.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine is sourced from PubChem (CID 79948119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).