N-but-3-ynyl-N-methylthian-3-amine

C10H17NS — CID 130627562

IUPACN-but-3-ynyl-N-methylthian-3-amine
SMILESC#CCCN(C)C1CCCSC1
InChIInChI=1S/C10H17NS/c1-3-4-7-11(2)10-6-5-8-12-9-10/h1,10H,4-9H2,2H3
InChIKeyULQPOPOVIKGGSQ-UHFFFAOYSA-N
MW183.32 g/mol
LogP1.84
Rot. Bonds3

About N-but-3-ynyl-N-methylthian-3-amine

N-but-3-ynyl-N-methylthian-3-amine (PubChem CID 130627562) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N-but-3-ynyl-N-methylthian-3-amine.

Molecular Properties

Compound NameN-but-3-ynyl-N-methylthian-3-amine
PubChem CID130627562
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN-but-3-ynyl-N-methylthian-3-amine
SMILESC#CCCN(C)C1CCCSC1
InChIInChI=1S/C10H17NS/c1-3-4-7-11(2)10-6-5-8-12-9-10/h1,10H,4-9H2,2H3
InChIKeyULQPOPOVIKGGSQ-UHFFFAOYSA-N
XLogP1.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(But-3-yn-1-yl)-2,6-dimethylthiomorpholine
CID 64119802
2,2-Dimethyl-4-(pent-4-yn-1-yl)thiomorpholine
CID 115873226
3-Ethyl-2,4-dimethylthiomorpholine
CID 12517922
2-Methyl-3.4-diathyl-thiomorpholin
CID 12517923
N-(2-fluoroethyl)-N-methylthian-3-amine
CID 131160446
5-(1,3-dithian-2-yl)-N,N-di(propan-2-yl)pent-2-yn-1-amine
CID 15181217
(2R,3S)-2,3-diethyl-4,5,6-trimethylthiomorpholine
CID 59163891
3-Methyl-4-prop-2-ynylthiomorpholine
CID 64052370
4-Propan-2-yl-3-propylthiomorpholine
CID 90765260
N-ethyl-N-methylthian-3-amine
CID 90987800
N-ethyl-N-methylthian-4-amine
CID 91806443
2,3,5,6-Tetraethyl-4-methylthiomorpholine
CID 118565429

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-N-methylthian-3-amine?
The IUPAC name of N-but-3-ynyl-N-methylthian-3-amine (CID 130627562) is N-but-3-ynyl-N-methylthian-3-amine.
What is the SMILES notation for N-but-3-ynyl-N-methylthian-3-amine?
The canonical SMILES for N-but-3-ynyl-N-methylthian-3-amine is C#CCCN(C)C1CCCSC1.
What is the InChIKey of N-but-3-ynyl-N-methylthian-3-amine?
The InChIKey is ULQPOPOVIKGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-4-7-11(2)10-6-5-8-12-9-10/h1,10H,4-9H2,2H3.
What are the key properties of N-but-3-ynyl-N-methylthian-3-amine?
N-but-3-ynyl-N-methylthian-3-amine has a molecular weight of 183.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-N-methylthian-3-amine is sourced from PubChem (CID 130627562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).