N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine

C16H23NO3S — CID 43778640

IUPACN-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ccc(C(NC2CCS(=O)(=O)CC2)C2CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-20-15-6-4-13(5-7-15)16(12-2-3-12)17-14-8-10-21(18,19)11-9-14/h4-7,12,14,16-17H,2-3,8-11H2,1H3
InChIKeyDRANIBWBPFFGLY-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.31
Rot. Bonds5

About N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine

N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43778640) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID43778640
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ccc(C(NC2CCS(=O)(=O)CC2)C2CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-20-15-6-4-13(5-7-15)16(12-2-3-12)17-14-8-10-21(18,19)11-9-14/h4-7,12,14,16-17H,2-3,8-11H2,1H3
InChIKeyDRANIBWBPFFGLY-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
CID 43778641
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
1-cyclobutyl-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 115708071
[cyclopropyl-(4-methoxyphenyl)methyl]hydrazine
CID 53403096
4-[(4-methoxyphenyl)-(methylamino)methyl]-N-methylcyclohexan-1-amine
CID 116952347
1-cyclobutyl-1-(4-methoxyphenyl)-N-methylmethanamine
CID 43481696
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[cyclopropyl-(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 64593325
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55171468
N-cyclopropyl-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propanamide
CID 115575469
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine (CID 43778640) is N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine is COc1ccc(C(NC2CCS(=O)(=O)CC2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is DRANIBWBPFFGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-20-15-6-4-13(5-7-15)16(12-2-3-12)17-14-8-10-21(18,19)11-9-14/h4-7,12,14,16-17H,2-3,8-11H2,1H3.
What are the key properties of N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 309.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43778640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).