4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

C16H22F2N4O5S — CID 9477571

IUPAC4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOC[C@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H22F2N4O5S/c1-9(8-25-2)20-16(28)22-21-13(23)7-19-14(24)10-4-5-11(27-15(17)18)12(6-10)26-3/h4-6,9,15H,7-8H2,1-3H3,(H,19,24)(H,21,23)(H2,20,22,28)/t9-/m0/s1
InChIKeyPBCBJPLYVPIHBU-VIFPVBQESA-N
MW420.44 g/mol
LogP0.56
Rot. Bonds9

About 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 9477571) has the molecular formula C16H22F2N4O5S and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID9477571
Molecular FormulaC16H22F2N4O5S
Molecular Weight420.44 g/mol
Exact Mass420.13
IUPAC Name4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOC[C@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H22F2N4O5S/c1-9(8-25-2)20-16(28)22-21-13(23)7-19-14(24)10-4-5-11(27-15(17)18)12(6-10)26-3/h4-6,9,15H,7-8H2,1-3H3,(H,19,24)(H,21,23)(H2,20,22,28)/t9-/m0/s1
InChIKeyPBCBJPLYVPIHBU-VIFPVBQESA-N
XLogP0.56
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477836
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
4-(difluoromethoxy)-N-[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55923560
4-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzamide
CID 9315107
4-(difluoromethoxy)-3-methoxy-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 35515205
1-[(3-methoxy-4-methylbenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086949
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
4-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 35066726
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 26533075
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
N-[2-(cycloheptylamino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217777
4-(difluoromethoxy)-N-[2-[1-[2-(difluoromethoxy)phenyl]propylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55656144

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (CID 9477571) is 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is COC[C@H](C)NC(=S)NNC(=O)CNC(=O)c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is PBCBJPLYVPIHBU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22F2N4O5S/c1-9(8-25-2)20-16(28)22-21-13(23)7-19-14(24)10-4-5-11(27-15(17)18)12(6-10)26-3/h4-6,9,15H,7-8H2,1-3H3,(H,19,24)(H,21,23)(H2,20,22,28)/t9-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 420.44 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 9477571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).