1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea

C15H21N3O2S — CID 9175686

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cccc(/C=N\NC(=S)N[C@@H](C)COC)c1
InChIInChI=1S/C15H21N3O2S/c1-4-8-20-14-7-5-6-13(9-14)10-16-18-15(21)17-12(2)11-19-3/h4-7,9-10,12H,1,8,11H2,2-3H3,(H2,17,18,21)/b16-10-/t12-/m0/s1
InChIKeyQXOPXUOGDRJMPY-KPENOIPVSA-N
MW307.42 g/mol
LogP2.08
Rot. Bonds8

About 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea

1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea (PubChem CID 9175686) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
PubChem CID9175686
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cccc(/C=N\NC(=S)N[C@@H](C)COC)c1
InChIInChI=1S/C15H21N3O2S/c1-4-8-20-14-7-5-6-13(9-14)10-16-18-15(21)17-12(2)11-19-3/h4-7,9-10,12H,1,8,11H2,2-3H3,(H2,17,18,21)/b16-10-/t12-/m0/s1
InChIKeyQXOPXUOGDRJMPY-KPENOIPVSA-N
XLogP2.08
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-[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-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
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-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
(2S)-2-methoxy-2-phenyl-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 7330109
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
CID 9176139
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea (CID 9175686) is 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea is C=CCOc1cccc(/C=N\NC(=S)N[C@@H](C)COC)c1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The InChIKey is QXOPXUOGDRJMPY-KPENOIPVSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-8-20-14-7-5-6-13(9-14)10-16-18-15(21)17-12(2)11-19-3/h4-7,9-10,12H,1,8,11H2,2-3H3,(H2,17,18,21)/b16-10-/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9175686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).