N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide

C16H22N4O2S — CID 135731077

IUPACN-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
SMILESC=CCNC(=S)N/N=C(\C)c1cc(NC(=O)CCC)ccc1O
InChIInChI=1S/C16H22N4O2S/c1-4-6-15(22)18-12-7-8-14(21)13(10-12)11(3)19-20-16(23)17-9-5-2/h5,7-8,10,21H,2,4,6,9H2,1,3H3,(H,18,22)(H2,17,20,23)/b19-11+
InChIKeyVIFUJCCKBDNCAC-YBFXNURJSA-N
MW334.45 g/mol
LogP2.50
Rot. Bonds7

About N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide

N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide (PubChem CID 135731077) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
PubChem CID135731077
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
SMILESC=CCNC(=S)N/N=C(\C)c1cc(NC(=O)CCC)ccc1O
InChIInChI=1S/C16H22N4O2S/c1-4-6-15(22)18-12-7-8-14(21)13(10-12)11(3)19-20-16(23)17-9-5-2/h5,7-8,10,21H,2,4,6,9H2,1,3H3,(H,18,22)(H2,17,20,23)/b19-11+
InChIKeyVIFUJCCKBDNCAC-YBFXNURJSA-N
XLogP2.50
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135689849
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
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]-3,5-dimethoxybenzamide
CID 135749482
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
N-(3-formyl-4-hydroxyphenyl)butanamide
CID 174392069
N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
CID 135730875
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The IUPAC name of N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide (CID 135731077) is N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The canonical SMILES for N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide is C=CCNC(=S)N/N=C(\C)c1cc(NC(=O)CCC)ccc1O.
What is the InChIKey of N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The InChIKey is VIFUJCCKBDNCAC-YBFXNURJSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-6-15(22)18-12-7-8-14(21)13(10-12)11(3)19-20-16(23)17-9-5-2/h5,7-8,10,21H,2,4,6,9H2,1,3H3,(H,18,22)(H2,17,20,23)/b19-11+.
What are the key properties of N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide has a molecular weight of 334.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide is sourced from PubChem (CID 135731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).