N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine

C17H32N2O2S — CID 86782195

IUPACN-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCCN2CC2CCCCC2)C1
InChIInChI=1S/C17H32N2O2S/c20-22(21)11-5-8-16(14-22)18-12-17-9-4-10-19(17)13-15-6-2-1-3-7-15/h15-18H,1-14H2
InChIKeyAVDSEJIAOGQUCC-UHFFFAOYSA-N
MW328.52 g/mol
LogP2.20
Rot. Bonds5

About N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine

N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine (PubChem CID 86782195) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine
PubChem CID86782195
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC NameN-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCCN2CC2CCCCC2)C1
InChIInChI=1S/C17H32N2O2S/c20-22(21)11-5-8-16(14-22)18-12-17-9-4-10-19(17)13-15-6-2-1-3-7-15/h15-18H,1-14H2
InChIKeyAVDSEJIAOGQUCC-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(cyclopropylmethyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62580411
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 107411501
N-cyclohexyl-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63921753
1,1-dioxo-N-(2-piperidin-1-ylpropyl)thian-3-amine
CID 63921831
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
[(2R)-1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62736578
1-(cyclopentylmethyl)-2-ethylpyrrolidine
CID 130627690
[1-(cyclopentylmethyl)pyrrolidin-2-yl]methanol
CID 62016718
1-[1-(cyclopropylmethyl)piperidin-2-yl]-N-methylmethanamine
CID 62541663

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine (CID 86782195) is N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC2CCCN2CC2CCCCC2)C1.
What is the InChIKey of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine?
The InChIKey is AVDSEJIAOGQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c20-22(21)11-5-8-16(14-22)18-12-17-9-4-10-19(17)13-15-6-2-1-3-7-15/h15-18H,1-14H2.
What are the key properties of N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine?
N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine has a molecular weight of 328.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 86782195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).