N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide

C17H26N4O3S — CID 135784671

IUPACN-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)N[C@H](C)COC)c1
InChIInChI=1S/C17H26N4O3S/c1-5-6-16(23)19-13-7-8-15(22)14(9-13)12(3)20-21-17(25)18-11(2)10-24-4/h7-9,11,22H,5-6,10H2,1-4H3,(H,19,23)(H2,18,21,25)/b20-12+/t11-/m1/s1
InChIKeyWSRSCJGDZXTDCB-DIQJZJFNSA-N
MW366.49 g/mol
LogP2.35
Rot. Bonds8

About N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide

N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide (PubChem CID 135784671) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
PubChem CID135784671
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)N[C@H](C)COC)c1
InChIInChI=1S/C17H26N4O3S/c1-5-6-16(23)19-13-7-8-15(22)14(9-13)12(3)20-21-17(25)18-11(2)10-24-4/h7-9,11,22H,5-6,10H2,1-4H3,(H,19,23)(H2,18,21,25)/b20-12+/t11-/m1/s1
InChIKeyWSRSCJGDZXTDCB-DIQJZJFNSA-N
XLogP2.35
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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

N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135749482
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135689849
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
CID 135811520
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
CID 126816390
N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
CID 135730875

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide?
The IUPAC name of N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide (CID 135784671) is N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide?
The canonical SMILES for N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)N[C@H](C)COC)c1.
What is the InChIKey of N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide?
The InChIKey is WSRSCJGDZXTDCB-DIQJZJFNSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-5-6-16(23)19-13-7-8-15(22)14(9-13)12(3)20-21-17(25)18-11(2)10-24-4/h7-9,11,22H,5-6,10H2,1-4H3,(H,19,23)(H2,18,21,25)/b20-12+/t11-/m1/s1.
What are the key properties of N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide?
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide has a molecular weight of 366.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide is sourced from PubChem (CID 135784671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).