N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide

C16H24N2OS — CID 99836848

IUPACN,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(N[C@H]2CCCSC2)cc1
InChIInChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)13-7-9-14(10-8-13)17-15-6-5-11-20-12-15/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyPHOILMVXNRXEPF-HNNXBMFYSA-N
MW292.45 g/mol
LogP3.48
Rot. Bonds5

About N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide

N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide (PubChem CID 99836848) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide
PubChem CID99836848
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(N[C@H]2CCCSC2)cc1
InChIInChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)13-7-9-14(10-8-13)17-15-6-5-11-20-12-15/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyPHOILMVXNRXEPF-HNNXBMFYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
CID 62873258
N-methyl-2-[4-(thian-3-ylamino)phenyl]acetamide
CID 62873267
4-(thian-3-ylamino)phenol
CID 62873090
N,N-diethyl-3-(thian-4-ylamino)benzamide
CID 43511332
N,N-dimethyl-4-(thian-4-ylamino)benzamide
CID 43682033
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
N-methyl-3-(thian-3-ylamino)benzamide
CID 55129966
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
2-methyl-N-[4-(thiolan-3-ylamino)phenyl]propanamide
CID 43683733
N,N-diethyl-4-[[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]amino]benzamide
CID 141072356
4-(cyclohexylamino)-N-ethylbenzamide
CID 43728555
[(2S)-2-methylpiperidin-1-yl]-[4-[[(3R)-thiolan-3-yl]amino]phenyl]methanone
CID 100706454

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide?
The IUPAC name of N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide (CID 99836848) is N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide?
The canonical SMILES for N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide is CCN(CC)C(=O)c1ccc(N[C@H]2CCCSC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide?
The InChIKey is PHOILMVXNRXEPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)13-7-9-14(10-8-13)17-15-6-5-11-20-12-15/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide?
N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide has a molecular weight of 292.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide is sourced from PubChem (CID 99836848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).