3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine

C17H24N2OS2 — CID 158397778

IUPAC3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine
SMILESCCC(Cc1ccsc1)N=C=O.CCC(N)Cc1ccsc1
InChIInChI=1S/C9H11NOS.C8H13NS/c1-2-9(10-7-11)5-8-3-4-12-6-8;1-2-8(9)5-7-3-4-10-6-7/h3-4,6,9H,2,5H2,1H3;3-4,6,8H,2,5,9H2,1H3
InChIKeyGXSNYEXQVDMGDA-UHFFFAOYSA-N
MW336.53 g/mol
LogP4.43
Rot. Bonds7

About 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine

3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine (PubChem CID 158397778) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine.

Molecular Properties

Compound Name3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine
PubChem CID158397778
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine
SMILESCCC(Cc1ccsc1)N=C=O.CCC(N)Cc1ccsc1
InChIInChI=1S/C9H11NOS.C8H13NS/c1-2-9(10-7-11)5-8-3-4-12-6-8;1-2-8(9)5-7-3-4-10-6-7/h3-4,6,9H,2,5H2,1H3;3-4,6,8H,2,5,9H2,1H3
InChIKeyGXSNYEXQVDMGDA-UHFFFAOYSA-N
XLogP4.43
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 55236410
1-thiophen-3-ylundecan-2-amine
CID 65427688
1-thiophen-3-ylheptan-2-amine
CID 61077742
3-(2-ethylbutyl)thiophene
CID 89133993
5-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 80633966
4-(2-aminobutyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63785488
2-(thiophen-3-ylmethyl)butan-1-amine
CID 62503668
1-[1-(2-thiophen-3-ylethyl)pyrrol-2-yl]butan-2-amine
CID 66405473
3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
CID 53397987
1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 61435222
3-methyl-1-thiophen-3-ylbutan-2-amine
CID 61079756
1-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]butan-2-amine
CID 60906591

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine?
The IUPAC name of 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine (CID 158397778) is 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine.
What is the SMILES notation for 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine?
The canonical SMILES for 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine is CCC(Cc1ccsc1)N=C=O.CCC(N)Cc1ccsc1.
What is the InChIKey of 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine?
The InChIKey is GXSNYEXQVDMGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.C8H13NS/c1-2-9(10-7-11)5-8-3-4-12-6-8;1-2-8(9)5-7-3-4-10-6-7/h3-4,6,9H,2,5H2,1H3;3-4,6,8H,2,5,9H2,1H3.
What are the key properties of 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine?
3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine has a molecular weight of 336.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatobutyl)thiophene;1-thiophen-3-ylbutan-2-amine is sourced from PubChem (CID 158397778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).