1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea

C15H15N3O3S — CID 9213380

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C15H15N3O3S/c1-10(12-3-2-6-19-12)17-18-15(22)16-8-11-4-5-13-14(7-11)21-9-20-13/h2-7H,8-9H2,1H3,(H2,16,18,22)/b17-10-
InChIKeyLGLCPHDBYQILMZ-YVLHZVERSA-N
MW317.37 g/mol
LogP2.40
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea (PubChem CID 9213380) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
PubChem CID9213380
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C15H15N3O3S/c1-10(12-3-2-6-19-12)17-18-15(22)16-8-11-4-5-13-14(7-11)21-9-20-13/h2-7H,8-9H2,1H3,(H2,16,18,22)/b17-10-
InChIKeyLGLCPHDBYQILMZ-YVLHZVERSA-N
XLogP2.40
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 8826517
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
N-[2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3716256
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234168
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979660
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea (CID 9213380) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea is C/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccco1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea?
The InChIKey is LGLCPHDBYQILMZ-YVLHZVERSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10(12-3-2-6-19-12)17-18-15(22)16-8-11-4-5-13-14(7-11)21-9-20-13/h2-7H,8-9H2,1H3,(H2,16,18,22)/b17-10-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea has a molecular weight of 317.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 9213380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).