1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

C21H24N4O3S — CID 9216259

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cc(C)n(Cc3ccco3)c2C)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-14-10-16(15(2)25(14)13-18-6-5-9-28-18)12-22-24-21(29)23-17-7-8-19(26-3)20(11-17)27-4/h5-12H,13H2,1-4H3,(H2,23,24,29)/b22-12-
InChIKeyCIHXMZVYGJTITG-UUYOSTAYSA-N
MW412.52 g/mol
LogP4.08
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 9216259) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID9216259
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cc(C)n(Cc3ccco3)c2C)cc1OC
InChIInChI=1S/C21H24N4O3S/c1-14-10-16(15(2)25(14)13-18-6-5-9-28-18)12-22-24-21(29)23-17-7-8-19(26-3)20(11-17)27-4/h5-12H,13H2,1-4H3,(H2,23,24,29)/b22-12-
InChIKeyCIHXMZVYGJTITG-UUYOSTAYSA-N
XLogP4.08
TPSA72.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', '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

N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9059330
2-fluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 9235662
N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026741
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 9216259) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C\c2cc(C)n(Cc3ccco3)c2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is CIHXMZVYGJTITG-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-10-16(15(2)25(14)13-18-6-5-9-28-18)12-22-24-21(29)23-17-7-8-19(26-3)20(11-17)27-4/h5-12H,13H2,1-4H3,(H2,23,24,29)/b22-12-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 412.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 9216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).