butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine

C17H41N3S — CID 145276335

IUPACbutane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine
SMILESC=CNCC(C)C(=C)NCCC.CC.CCCCS.CN
InChIInChI=1S/C10H20N2.C4H10S.C2H6.CH5N/c1-5-7-12-10(4)9(3)8-11-6-2;1-2-3-4-5;2*1-2/h6,9,11-12H,2,4-5,7-8H2,1,3H3;5H,2-4H2,1H3;1-2H3;2H2,1H3
InChIKeyKERMIEUJUPZRJQ-UHFFFAOYSA-N
MW319.60 g/mol
LogP4.19
Rot. Bonds9

About butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine

butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine (PubChem CID 145276335) has the molecular formula C17H41N3S and a molecular weight of 319.60 g/mol. Its IUPAC name is butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine.

Molecular Properties

Compound Namebutane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine
PubChem CID145276335
Molecular FormulaC17H41N3S
Molecular Weight319.60 g/mol
Exact Mass319.30
IUPAC Namebutane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine
SMILESC=CNCC(C)C(=C)NCCC.CC.CCCCS.CN
InChIInChI=1S/C10H20N2.C4H10S.C2H6.CH5N/c1-5-7-12-10(4)9(3)8-11-6-2;1-2-3-4-5;2*1-2/h6,9,11-12H,2,4-5,7-8H2,1,3H3;5H,2-4H2,1H3;1-2H3;2H2,1H3
InChIKeyKERMIEUJUPZRJQ-UHFFFAOYSA-N
XLogP4.19
TPSA50.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.60
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine with MolForge

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Related Compounds

N-methylpropan-1-amine;3-methyl-N-propylhepta-1,6-dien-2-amine
CID 156713243
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
N-(3-methylbut-1-en-2-yl)hexan-1-amine
CID 129308708
N-ethenylpentan-1-amine
CID 87131661
N-ethenylpropan-1-amine;methane
CID 158278470
N-ethenyltetradecan-1-amine
CID 175788828
2-(3-methylpent-1-en-2-ylamino)ethanol
CID 147266168
butane-1-thiol;silane
CID 157290532
3-N-ethyl-2-N-propylpent-1-ene-2,3-diamine;formaldehyde
CID 144691857
ethane;prop-1-ene;propylurea
CID 142245891
6-amino-2-methyl-N-propylheptanamide
CID 65292773
butane-1-thiol;carbamic acid
CID 161225293

Frequently Asked Questions

What is the IUPAC name of butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine?
The IUPAC name of butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine (CID 145276335) is butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine.
What is the SMILES notation for butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine?
The canonical SMILES for butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine is C=CNCC(C)C(=C)NCCC.CC.CCCCS.CN.
What is the InChIKey of butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine?
The InChIKey is KERMIEUJUPZRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C4H10S.C2H6.CH5N/c1-5-7-12-10(4)9(3)8-11-6-2;1-2-3-4-5;2*1-2/h6,9,11-12H,2,4-5,7-8H2,1,3H3;5H,2-4H2,1H3;1-2H3;2H2,1H3.
What are the key properties of butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine?
butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine has a molecular weight of 319.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol;ethane;1-N-ethenyl-2-methyl-3-N-propylbut-3-ene-1,3-diamine;methanamine is sourced from PubChem (CID 145276335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).