1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C13H18BrN3O2S — CID 9176172

IUPAC1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrN3O2S/c1-9(8-18-2)16-13(20)17-15-7-10-4-5-12(19-3)11(14)6-10/h4-7,9H,8H2,1-3H3,(H2,16,17,20)/b15-7-/t9-/m0/s1
InChIKeyFGYNSNAIBNXXGE-KLLFSAEGSA-N
MW360.28 g/mol
LogP2.29
Rot. Bonds6

About 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9176172) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9176172
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrN3O2S/c1-9(8-18-2)16-13(20)17-15-7-10-4-5-12(19-3)11(14)6-10/h4-7,9H,8H2,1-3H3,(H2,16,17,20)/b15-7-/t9-/m0/s1
InChIKeyFGYNSNAIBNXXGE-KLLFSAEGSA-N
XLogP2.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
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)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176141
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
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9176172) is 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C\c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is FGYNSNAIBNXXGE-KLLFSAEGSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-9(8-18-2)16-13(20)17-15-7-10-4-5-12(19-3)11(14)6-10/h4-7,9H,8H2,1-3H3,(H2,16,17,20)/b15-7-/t9-/m0/s1.
What are the key properties of 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 360.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9176172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).