2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide

C17H26N4O3S — CID 9175654

IUPAC2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C17H26N4O3S/c1-12(10-23-5)18-17(25)20-19-13(2)14-6-8-15(9-7-14)24-11-16(22)21(3)4/h6-9,12H,10-11H2,1-5H3,(H2,18,20,25)/b19-13-/t12-/m0/s1
InChIKeyQIGAJBWNJNHPPG-XLCLWTIASA-N
MW366.49 g/mol
LogP1.38
Rot. Bonds8

About 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide

2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 9175654) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID9175654
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C17H26N4O3S/c1-12(10-23-5)18-17(25)20-19-13(2)14-6-8-15(9-7-14)24-11-16(22)21(3)4/h6-9,12H,10-11H2,1-5H3,(H2,18,20,25)/b19-13-/t12-/m0/s1
InChIKeyQIGAJBWNJNHPPG-XLCLWTIASA-N
XLogP1.38
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315862
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
2-(4-acetylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 51140295
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 24701395
N-[(Z)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026582
methyl 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoate
CID 51139849
N-(1-methoxypropan-2-yl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 115495334
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]quinoline-2-carboxamide
CID 46803724
N-(1-methoxypropan-2-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 43888448
2-[4-(4-fluorobenzoyl)phenoxy]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7795155

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide (CID 9175654) is 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide is COC[C@H](C)NC(=S)N/N=C(/C)c1ccc(OCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is QIGAJBWNJNHPPG-XLCLWTIASA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-12(10-23-5)18-17(25)20-19-13(2)14-6-8-15(9-7-14)24-11-16(22)21(3)4/h6-9,12H,10-11H2,1-5H3,(H2,18,20,25)/b19-13-/t12-/m0/s1.
What are the key properties of 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide?
2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 366.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 9175654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).