2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide

C18H32N2S — CID 65495951

IUPAC2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C18H32N2S/c19-17(21)13-18(11-12-18)14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16H,1-14H2,(H2,19,21)
InChIKeyRPPDPMAAKJWPFO-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.41
Rot. Bonds6

About 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide

2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide (PubChem CID 65495951) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide
PubChem CID65495951
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC Name2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C18H32N2S/c19-17(21)13-18(11-12-18)14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16H,1-14H2,(H2,19,21)
InChIKeyRPPDPMAAKJWPFO-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(diethylaminomethyl)cyclopropyl]ethanethioamide
CID 65498282
2-[1-(hydroxymethyl)cyclopropyl]ethanethioamide
CID 65498550
2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65496824
2-[1-[[bis(2-methylpropyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65495325
2-[1-[[2-(dimethylamino)ethyl-methylamino]methyl]cyclopropyl]ethanethioamide
CID 65495976
2-[1-[[ethyl(oxolan-2-ylmethyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65497652
2-[1-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]cyclopropyl]ethanethioamide
CID 65496396
2-[1-[[bis(2-methoxyethyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65496597
2-[1-[(2-methylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65498283
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]ethanethioamide
CID 65498094
2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide
CID 79381058
2-[1-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65498524

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide (CID 65495951) is 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(CN(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide?
The InChIKey is RPPDPMAAKJWPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c19-17(21)13-18(11-12-18)14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h15-16H,1-14H2,(H2,19,21).
What are the key properties of 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide?
2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide has a molecular weight of 308.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(dicyclohexylamino)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65495951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).