4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile

C14H27N3O2S — CID 64725686

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CC(C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O2S/c1-11(2)16-14(4,10-15)8-12(3)17(5)13-6-7-20(18,19)9-13/h11-13,16H,6-9H2,1-5H3
InChIKeyFHOYVKDJCVVRCX-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.16
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 64725686) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID64725686
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CC(C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O2S/c1-11(2)16-14(4,10-15)8-12(3)17(5)13-6-7-20(18,19)9-13/h11-13,16H,6-9H2,1-5H3
InChIKeyFHOYVKDJCVVRCX-UHFFFAOYSA-N
XLogP1.16
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727261
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
CID 62568820
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 55034622
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957229
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
CID 63909944
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
4-[butyl(ethyl)amino]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64698958
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
CID 64689345

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 64725686) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile is CC(C)NC(C)(C#N)CC(C)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is FHOYVKDJCVVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-11(2)16-14(4,10-15)8-12(3)17(5)13-6-7-20(18,19)9-13/h11-13,16H,6-9H2,1-5H3.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 301.46 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 64725686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).