1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea

C15H17N3O2S — CID 9176344

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(C)o2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11-3-6-14(20-11)10-17-18-15(21)16-9-12-4-7-13(19-2)8-5-12/h3-8,10H,9H2,1-2H3,(H2,16,18,21)/b17-10-
InChIKeyPFSZHDYQKNMIBV-YVLHZVERSA-N
MW303.39 g/mol
LogP2.59
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea (PubChem CID 9176344) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
PubChem CID9176344
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\c2ccc(C)o2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11-3-6-14(20-11)10-17-18-15(21)16-9-12-4-7-13(19-2)8-5-12/h3-8,10H,9H2,1-2H3,(H2,16,18,21)/b17-10-
InChIKeyPFSZHDYQKNMIBV-YVLHZVERSA-N
XLogP2.59
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.59
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-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176241
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
4-methoxy-N-[2-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 7985051
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478
1-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176236
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea (CID 9176344) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C\c2ccc(C)o2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea?
The InChIKey is PFSZHDYQKNMIBV-YVLHZVERSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-3-6-14(20-11)10-17-18-15(21)16-9-12-4-7-13(19-2)8-5-12/h3-8,10H,9H2,1-2H3,(H2,16,18,21)/b17-10-.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 9176344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).