1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide

C14H26N2O3S — CID 115441801

IUPAC1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H26N2O3S/c1-11-2-5-14(10-15,6-3-11)13(17)16-8-12-4-7-20(18,19)9-12/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyYVIUPZQAMFTGFD-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.69
Rot. Bonds4

About 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide

1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 115441801) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide
PubChem CID115441801
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H26N2O3S/c1-11-2-5-14(10-15,6-3-11)13(17)16-8-12-4-7-20(18,19)9-12/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeyYVIUPZQAMFTGFD-UHFFFAOYSA-N
XLogP0.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115442449
1-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80589592
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
1-(aminomethyl)-N-[(3-methylcyclopentyl)methyl]cycloheptane-1-carboxamide
CID 107412357
1-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80592027
1-(aminomethyl)-N-[(3-methylcyclohexyl)methyl]cyclopentane-1-carboxamide
CID 103809820
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-(aminomethyl)-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115442458
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
1-(aminomethyl)-4-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 113310520
(2S)-3-[[1-(aminomethyl)-4-methylcyclohexanecarbonyl]amino]-2-hydroxypropanoic acid
CID 107835899

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide (CID 115441801) is 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide is CC1CCC(CN)(C(=O)NCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is YVIUPZQAMFTGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11-2-5-14(10-15,6-3-11)13(17)16-8-12-4-7-20(18,19)9-12/h11-12H,2-10,15H2,1H3,(H,16,17).
What are the key properties of 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide?
1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 115441801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).