N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide

C18H26N2O6S — CID 7360290

IUPACN-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC[C@H](O)COC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H26N2O6S/c1-18(2)25-11-15(26-18)10-24-9-13(21)8-19-17(27)20-16(22)12-4-6-14(23-3)7-5-12/h4-7,13,15,21H,8-11H2,1-3H3,(H2,19,20,22,27)/t13-,15-/m0/s1
InChIKeyHYBWPICGMPEYOI-ZFWWWQNUSA-N
MW398.48 g/mol
LogP0.83
Rot. Bonds8

About N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide

N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 7360290) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide
PubChem CID7360290
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NC[C@H](O)COC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H26N2O6S/c1-18(2)25-11-15(26-18)10-24-9-13(21)8-19-17(27)20-16(22)12-4-6-14(23-3)7-5-12/h4-7,13,15,21H,8-11H2,1-3H3,(H2,19,20,22,27)/t13-,15-/m0/s1
InChIKeyHYBWPICGMPEYOI-ZFWWWQNUSA-N
XLogP0.83
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]propan-2-ol
CID 10903259
methyl (2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylpropanoate
CID 7176363
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
CID 44756377
4-ethyl-N-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]benzamide
CID 95344832
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide (CID 7360290) is N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NC[C@H](O)COC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is HYBWPICGMPEYOI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-18(2)25-11-15(26-18)10-24-9-13(21)8-19-17(27)20-16(22)12-4-6-14(23-3)7-5-12/h4-7,13,15,21H,8-11H2,1-3H3,(H2,19,20,22,27)/t13-,15-/m0/s1.
What are the key properties of N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide?
N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 398.48 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-hydroxypropyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 7360290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).