ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine

C16H31NS — CID 178104345

IUPACethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine
SMILESC=S1(=C)CCC(N(C)CC#CC(C)C)CC1.CC
InChIInChI=1S/C14H25NS.C2H6/c1-13(2)7-6-10-15(3)14-8-11-16(4,5)12-9-14;1-2/h13-14H,4-5,8-12H2,1-3H3;1-2H3
InChIKeyALEGBWOWSIMJII-UHFFFAOYSA-N
MW269.50 g/mol
LogP3.43
Rot. Bonds2

About ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine

ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine (PubChem CID 178104345) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine.

Molecular Properties

Compound Nameethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine
PubChem CID178104345
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Nameethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine
SMILESC=S1(=C)CCC(N(C)CC#CC(C)C)CC1.CC
InChIInChI=1S/C14H25NS.C2H6/c1-13(2)7-6-10-15(3)14-8-11-16(4,5)12-9-14;1-2/h13-14H,4-5,8-12H2,1-3H3;1-2H3
InChIKeyALEGBWOWSIMJII-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The IUPAC name of ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine (CID 178104345) is ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine.
What is the SMILES notation for ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The canonical SMILES for ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine is C=S1(=C)CCC(N(C)CC#CC(C)C)CC1.CC.
What is the InChIKey of ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
The InChIKey is ALEGBWOWSIMJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS.C2H6/c1-13(2)7-6-10-15(3)14-8-11-16(4,5)12-9-14;1-2/h13-14H,4-5,8-12H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine?
ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine has a molecular weight of 269.50 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1,1-dimethylidene-N-(4-methylpent-2-ynyl)thian-4-amine is sourced from PubChem (CID 178104345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).