1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C14H21N3O4S — CID 135784696

IUPAC1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C14H21N3O4S/c1-9(8-19-2)16-14(22)17-15-7-10-5-11(20-3)13(18)12(6-10)21-4/h5-7,9,18H,8H2,1-4H3,(H2,16,17,22)/b15-7+/t9-/m0/s1
InChIKeyMEXGHQOVRTYHJM-HXBVQPGFSA-N
MW327.41 g/mol
LogP1.24
Rot. Bonds7

About 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 135784696) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID135784696
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C14H21N3O4S/c1-9(8-19-2)16-14(22)17-15-7-10-5-11(20-3)13(18)12(6-10)21-4/h5-7,9,18H,8H2,1-4H3,(H2,16,17,22)/b15-7+/t9-/m0/s1
InChIKeyMEXGHQOVRTYHJM-HXBVQPGFSA-N
XLogP1.24
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176133
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 135784696) is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is MEXGHQOVRTYHJM-HXBVQPGFSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9(8-19-2)16-14(22)17-15-7-10-5-11(20-3)13(18)12(6-10)21-4/h5-7,9,18H,8H2,1-4H3,(H2,16,17,22)/b15-7+/t9-/m0/s1.
What are the key properties of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 327.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 135784696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).