2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol

C19H37NS — CID 138751629

IUPAC2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol
SMILESC=C(CCCCC(CCC)C(C)(C)S)CNC(=C)CCC
InChIInChI=1S/C19H37NS/c1-7-11-17(4)20-15-16(3)13-9-10-14-18(12-8-2)19(5,6)21/h18,20-21H,3-4,7-15H2,1-2,5-6H3
InChIKeyFTCAHSHAOBGRKT-UHFFFAOYSA-N
MW311.58 g/mol
LogP6.13
Rot. Bonds13

About 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol

2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol (PubChem CID 138751629) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol.

Molecular Properties

Compound Name2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol
PubChem CID138751629
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC Name2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol
SMILESC=C(CCCCC(CCC)C(C)(C)S)CNC(=C)CCC
InChIInChI=1S/C19H37NS/c1-7-11-17(4)20-15-16(3)13-9-10-14-18(12-8-2)19(5,6)21/h18,20-21H,3-4,7-15H2,1-2,5-6H3
InChIKeyFTCAHSHAOBGRKT-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3,11-dimethyl-N-(3-methylbut-1-en-2-yl)-10-methylidenedodecan-1-amine
CID 174252655
(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine
CID 87112833
N-(2-cycloundecylethyl)but-1-en-2-amine
CID 89191957
10-Amino-4-methyl-3-(prop-1-en-2-ylamino)undec-10-ene-5-thiol
CID 89275336
N-(6-methyl-5-methylidenehept-1-en-2-yl)nonan-1-amine
CID 126510170
N-heptan-4-yl-4,8-dimethylnona-1,8-dien-2-amine
CID 126510679
4,4,6,7,7,8-hexamethyl-N-(4-methylpent-1-en-2-yl)nonan-2-amine
CID 126692502
7-methyl-6-methylidene-N-oct-1-en-2-yloctan-1-amine
CID 129055929
3-ethyl-4-methyl-N-(2-methylpentan-3-yl)oct-1-en-2-amine
CID 129142206
7-methyl-6-methylidene-N-(4-methylpent-1-en-2-yl)octan-1-amine
CID 130193618
N,7-dimethyl-5-methylidene-3,4-di(propan-2-yl)oct-1-en-2-amine
CID 130306813
N-hept-1-en-2-yl-8-methylnonan-1-amine
CID 130335373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol?
The IUPAC name of 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol (CID 138751629) is 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol.
What is the SMILES notation for 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol?
The canonical SMILES for 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol is C=C(CCCCC(CCC)C(C)(C)S)CNC(=C)CCC.
What is the InChIKey of 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol?
The InChIKey is FTCAHSHAOBGRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NS/c1-7-11-17(4)20-15-16(3)13-9-10-14-18(12-8-2)19(5,6)21/h18,20-21H,3-4,7-15H2,1-2,5-6H3.
What are the key properties of 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol?
2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol has a molecular weight of 311.58 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol is sourced from PubChem (CID 138751629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).