1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H21N3O4S — CID 9410249

IUPAC1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc2c1OCCO2
InChIInChI=1S/C16H21N3O4S/c1-20-13-7-11(8-14-15(13)23-6-5-22-14)9-18-19-16(24)17-10-12-3-2-4-21-12/h7-9,12H,2-6,10H2,1H3,(H2,17,19,24)/b18-9-/t12-/m0/s1
InChIKeyQXFNPKAROUBBNX-PGQWVYTBSA-N
MW351.43 g/mol
LogP1.44
Rot. Bonds5

About 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410249) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9410249
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc2c1OCCO2
InChIInChI=1S/C16H21N3O4S/c1-20-13-7-11(8-14-15(13)23-6-5-22-14)9-18-19-16(24)17-10-12-3-2-4-21-12/h7-9,12H,2-6,10H2,1H3,(H2,17,19,24)/b18-9-/t12-/m0/s1
InChIKeyQXFNPKAROUBBNX-PGQWVYTBSA-N
XLogP1.44
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410232
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
5-methoxy-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 34748281
1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409940
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9410249) is 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)cc2c1OCCO2.
What is the InChIKey of 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is QXFNPKAROUBBNX-PGQWVYTBSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-20-13-7-11(8-14-15(13)23-6-5-22-14)9-18-19-16(24)17-10-12-3-2-4-21-12/h7-9,12H,2-6,10H2,1H3,(H2,17,19,24)/b18-9-/t12-/m0/s1.
What are the key properties of 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 351.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).