4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine

C15H33N3S — CID 178049975

IUPAC4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine
SMILESCC(C)N.CCNC1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C12H24N2S.C3H9N/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5;1-3(2)4/h14H,6-8,13H2,1-5H3;3H,4H2,1-2H3
InChIKeyMLWSOBAVWJEXHY-UHFFFAOYSA-N
MW287.52 g/mol
LogP2.92
Rot. Bonds2

About 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine

4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine (PubChem CID 178049975) has the molecular formula C15H33N3S and a molecular weight of 287.52 g/mol. Its IUPAC name is 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine.

Molecular Properties

Compound Name4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine
PubChem CID178049975
Molecular FormulaC15H33N3S
Molecular Weight287.52 g/mol
Exact Mass287.24
IUPAC Name4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine
SMILESCC(C)N.CCNC1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C12H24N2S.C3H9N/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5;1-3(2)4/h14H,6-8,13H2,1-5H3;3H,4H2,1-2H3
InChIKeyMLWSOBAVWJEXHY-UHFFFAOYSA-N
XLogP2.92
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine with MolForge

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Related Compounds

5-Tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764484
5,6-di(propan-2-yl)-3,4-dihydro-2H-1,4-thiazine
CID 57632397
6-tert-butyl-5-propan-2-yl-3,4-dihydro-2H-1,4-thiazine
CID 146492253
5,6-ditert-butyl-3,4-dihydro-2H-1,4-thiazine
CID 146492315
4-Tert-butyl-2,5-dimethyl-2,3-dihydro-1,3-thiazole
CID 164146297
2,3-Ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431847
2,3-Di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431883
5-[Amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine
CID 171807734
5-Tert-butyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847136
3,5-Diethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847138
3-Ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 130014845
5,6-Di(propan-2-yl)-2,3,4,7-tetrahydro-1,4-thiazepine
CID 162270870

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine?
The IUPAC name of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine (CID 178049975) is 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine.
What is the SMILES notation for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine?
The canonical SMILES for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine is CC(C)N.CCNC1=C(N)C(C)(C)CSCC1(C)C.
What is the InChIKey of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine?
The InChIKey is MLWSOBAVWJEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S.C3H9N/c1-6-14-10-9(13)11(2,3)7-15-8-12(10,4)5;1-3(2)4/h14H,6-8,13H2,1-5H3;3H,4H2,1-2H3.
What are the key properties of 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine?
4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine has a molecular weight of 287.52 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine is sourced from PubChem (CID 178049975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).