1-butylidene-N,3-dimethyl-2H-thiet-2-amine

C9H17NS — CID 123663082

IUPAC1-butylidene-N,3-dimethyl-2H-thiet-2-amine
SMILESCCCC=S1C=C(C)C1NC
InChIInChI=1S/C9H17NS/c1-4-5-6-11-7-8(2)9(11)10-3/h6-7,9-10H,4-5H2,1-3H3
InChIKeyHDUMMSLPZWLDJL-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.32
Rot. Bonds3

About 1-butylidene-N,3-dimethyl-2H-thiet-2-amine

1-butylidene-N,3-dimethyl-2H-thiet-2-amine (PubChem CID 123663082) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-butylidene-N,3-dimethyl-2H-thiet-2-amine.

Molecular Properties

Compound Name1-butylidene-N,3-dimethyl-2H-thiet-2-amine
PubChem CID123663082
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-butylidene-N,3-dimethyl-2H-thiet-2-amine
SMILESCCCC=S1C=C(C)C1NC
InChIInChI=1S/C9H17NS/c1-4-5-6-11-7-8(2)9(11)10-3/h6-7,9-10H,4-5H2,1-3H3
InChIKeyHDUMMSLPZWLDJL-UHFFFAOYSA-N
XLogP2.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
N-[1-(2-methylprop-1-enylsulfanyl)ethyl]propan-1-amine
CID 89177780
N,2-dimethyl-1-propan-2-ylsulfanylprop-2-en-1-amine
CID 124201240
2-methyl-N-(2-methylprop-2-enyl)-3-methylsulfanylpropan-1-amine
CID 63966724
N-methyl-2-(2-methylpropylsulfanylmethyl)prop-2-en-1-amine
CID 103068141
2-(tert-butylsulfanylmethyl)-N-propylprop-2-en-1-amine
CID 103068168
2-(tert-butylsulfanylmethyl)-N-methylprop-2-en-1-amine
CID 103068169
2-(tert-butylsulfanylmethyl)-N-ethylprop-2-en-1-amine
CID 103068173
N-propyl-2-(propylsulfanylmethyl)prop-2-en-1-amine
CID 103068175
N-methyl-2-(propylsulfanylmethyl)prop-2-en-1-amine
CID 103068176
N-ethyl-2-(propylsulfanylmethyl)prop-2-en-1-amine
CID 103068180
2-(butan-2-ylsulfanylmethyl)-N-propylprop-2-en-1-amine
CID 103068182

Frequently Asked Questions

What is the IUPAC name of 1-butylidene-N,3-dimethyl-2H-thiet-2-amine?
The IUPAC name of 1-butylidene-N,3-dimethyl-2H-thiet-2-amine (CID 123663082) is 1-butylidene-N,3-dimethyl-2H-thiet-2-amine.
What is the SMILES notation for 1-butylidene-N,3-dimethyl-2H-thiet-2-amine?
The canonical SMILES for 1-butylidene-N,3-dimethyl-2H-thiet-2-amine is CCCC=S1C=C(C)C1NC.
What is the InChIKey of 1-butylidene-N,3-dimethyl-2H-thiet-2-amine?
The InChIKey is HDUMMSLPZWLDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-6-11-7-8(2)9(11)10-3/h6-7,9-10H,4-5H2,1-3H3.
What are the key properties of 1-butylidene-N,3-dimethyl-2H-thiet-2-amine?
1-butylidene-N,3-dimethyl-2H-thiet-2-amine has a molecular weight of 171.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylidene-N,3-dimethyl-2H-thiet-2-amine is sourced from PubChem (CID 123663082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).