(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C12H17NO3S — CID 2449451

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1
InChIKeyZCTMYCMIAGDAIV-LLVKDONJSA-N
MW255.34 g/mol
LogP0.97
Rot. Bonds4

About (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 2449451) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID2449451
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1
InChIKeyZCTMYCMIAGDAIV-LLVKDONJSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[3-(4-methoxyphenyl)cyclobutyl]-1,1-dioxothiolan-3-amine
CID 43632787
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 2449451) is (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ZCTMYCMIAGDAIV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,11,13H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 255.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 2449451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).