3-[(thiolan-3-ylmethylamino)methyl]benzamide

C13H18N2OS — CID 107131427

IUPAC3-[(thiolan-3-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CCSC2)c1
InChIInChI=1S/C13H18N2OS/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-17-9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16)
InChIKeyYXCQLXULCQBETP-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.63
Rot. Bonds5

About 3-[(thiolan-3-ylmethylamino)methyl]benzamide

3-[(thiolan-3-ylmethylamino)methyl]benzamide (PubChem CID 107131427) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[(thiolan-3-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(thiolan-3-ylmethylamino)methyl]benzamide
PubChem CID107131427
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-[(thiolan-3-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CCSC2)c1
InChIInChI=1S/C13H18N2OS/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-17-9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16)
InChIKeyYXCQLXULCQBETP-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
3-[(thiolan-3-ylamino)methyl]benzamide
CID 43664732
3-[[(3-hydroxycyclopentyl)methylamino]methyl]benzamide
CID 103270759
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
3-[[(3-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 103699975
3-[(piperidin-3-ylmethylamino)methyl]benzamide
CID 80553685
3-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]benzamide;hydrochloride
CID 120961894
3-[[[(2R,3R)-2-propan-2-yloxolan-3-yl]methylamino]methyl]benzamide
CID 128993203
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
3-[[[(2S)-4-methylmorpholin-2-yl]methylamino]methyl]benzamide
CID 95329722
3-[[2-(oxolan-3-yl)ethylamino]methyl]benzamide
CID 113415251
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239

Frequently Asked Questions

What is the IUPAC name of 3-[(thiolan-3-ylmethylamino)methyl]benzamide?
The IUPAC name of 3-[(thiolan-3-ylmethylamino)methyl]benzamide (CID 107131427) is 3-[(thiolan-3-ylmethylamino)methyl]benzamide.
What is the SMILES notation for 3-[(thiolan-3-ylmethylamino)methyl]benzamide?
The canonical SMILES for 3-[(thiolan-3-ylmethylamino)methyl]benzamide is NC(=O)c1cccc(CNCC2CCSC2)c1.
What is the InChIKey of 3-[(thiolan-3-ylmethylamino)methyl]benzamide?
The InChIKey is YXCQLXULCQBETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-17-9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16).
What are the key properties of 3-[(thiolan-3-ylmethylamino)methyl]benzamide?
3-[(thiolan-3-ylmethylamino)methyl]benzamide has a molecular weight of 250.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thiolan-3-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 107131427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).