5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine

C16H36N4S — CID 171807734

IUPAC5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine
SMILESCC(C)N.CC(C)N(N)C1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C13H27N3S.C3H9N/c1-9(2)16(15)11-10(14)12(3,4)7-17-8-13(11,5)6;1-3(2)4/h9H,7-8,14-15H2,1-6H3;3H,4H2,1-2H3
InChIKeyRCRURPBZOYPBGK-UHFFFAOYSA-N
MW316.56 g/mol
LogP2.89
Rot. Bonds2

About 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine

5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine (PubChem CID 171807734) has the molecular formula C16H36N4S and a molecular weight of 316.56 g/mol. Its IUPAC name is 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine.

Molecular Properties

Compound Name5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine
PubChem CID171807734
Molecular FormulaC16H36N4S
Molecular Weight316.56 g/mol
Exact Mass316.27
IUPAC Name5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine
SMILESCC(C)N.CC(C)N(N)C1=C(N)C(C)(C)CSCC1(C)C
InChIInChI=1S/C13H27N3S.C3H9N/c1-9(2)16(15)11-10(14)12(3,4)7-17-8-13(11,5)6;1-3(2)4/h9H,7-8,14-15H2,1-6H3;3H,4H2,1-2H3
InChIKeyRCRURPBZOYPBGK-UHFFFAOYSA-N
XLogP2.89
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine?
The IUPAC name of 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine (CID 171807734) is 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine.
What is the SMILES notation for 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine?
The canonical SMILES for 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine is CC(C)N.CC(C)N(N)C1=C(N)C(C)(C)CSCC1(C)C.
What is the InChIKey of 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine?
The InChIKey is RCRURPBZOYPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S.C3H9N/c1-9(2)16(15)11-10(14)12(3,4)7-17-8-13(11,5)6;1-3(2)4/h9H,7-8,14-15H2,1-6H3;3H,4H2,1-2H3.
What are the key properties of 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine?
5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine has a molecular weight of 316.56 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(propan-2-yl)amino]-3,3,6,6-tetramethyl-2,7-dihydrothiepin-4-amine;propan-2-amine is sourced from PubChem (CID 171807734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).