N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide

C19H31NO3S — CID 134026791

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
SMILESCCCCN(C(=O)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H31NO3S/c1-2-3-5-20(17-4-6-24(22,23)12-17)19(21)18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,2-12H2,1H3
InChIKeyLIBWMCAKGVMYLD-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.87
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide (PubChem CID 134026791) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
PubChem CID134026791
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
SMILESCCCCN(C(=O)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H31NO3S/c1-2-3-5-20(17-4-6-24(22,23)12-17)19(21)18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,2-12H2,1H3
InChIKeyLIBWMCAKGVMYLD-UHFFFAOYSA-N
XLogP2.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
(2R)-N-butyl-N-(1,1-dioxothiolan-3-yl)piperidine-2-carboxamide
CID 104913271
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylpiperidine-2-carboxamide
CID 107067646
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide (CID 134026791) is N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide is CCCCN(C(=O)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
The InChIKey is LIBWMCAKGVMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-2-3-5-20(17-4-6-24(22,23)12-17)19(21)18-15-8-13-7-14(10-15)11-16(18)9-13/h13-18H,2-12H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide has a molecular weight of 353.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide is sourced from PubChem (CID 134026791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).