N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane

C18H43NS — CID 143692705

IUPACN-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane
SMILESC=C(CC)NCCC(C)C.CCC.CCCCC.CS
InChIInChI=1S/C9H19N.C5H12.C3H8.CH4S/c1-5-9(4)10-7-6-8(2)3;1-3-5-4-2;1-3-2;1-2/h8,10H,4-7H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;2H,1H3
InChIKeyJWBAEQWJDOZHKS-UHFFFAOYSA-N
MW305.62 g/mol
LogP6.70
Rot. Bonds7

About N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane

N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane (PubChem CID 143692705) has the molecular formula C18H43NS and a molecular weight of 305.62 g/mol. Its IUPAC name is N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane.

Molecular Properties

Compound NameN-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane
PubChem CID143692705
Molecular FormulaC18H43NS
Molecular Weight305.62 g/mol
Exact Mass305.31
IUPAC NameN-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane
SMILESC=C(CC)NCCC(C)C.CCC.CCCCC.CS
InChIInChI=1S/C9H19N.C5H12.C3H8.CH4S/c1-5-9(4)10-7-6-8(2)3;1-3-5-4-2;1-3-2;1-2/h8,10H,4-7H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;2H,1H3
InChIKeyJWBAEQWJDOZHKS-UHFFFAOYSA-N
XLogP6.70
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.62
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylpropylamino)pent-4-ene-1-thiol
CID 139430603
2-(3-Methylbutylamino)prop-2-ene-1-thiol
CID 146589424
N-but-1-en-2-yl-2-ethylbutan-1-amine
CID 174337113

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane?
The IUPAC name of N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane (CID 143692705) is N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane.
What is the SMILES notation for N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane?
The canonical SMILES for N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane is C=C(CC)NCCC(C)C.CCC.CCCCC.CS.
What is the InChIKey of N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane?
The InChIKey is JWBAEQWJDOZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C5H12.C3H8.CH4S/c1-5-9(4)10-7-6-8(2)3;1-3-5-4-2;1-3-2;1-2/h8,10H,4-7H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3;2H,1H3.
What are the key properties of N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane?
N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane has a molecular weight of 305.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-3-methylbutan-1-amine;methanethiol;pentane;propane is sourced from PubChem (CID 143692705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).