1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea

C18H21N3O2S — CID 7965224

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C18H21N3O2S/c1-12-5-6-13(2)14(9-12)11-19-21-18(24)20-15-7-8-16(22-3)17(10-15)23-4/h5-11H,1-4H3,(H2,20,21,24)/b19-11-
InChIKeyWTCHKXCRYNNZSM-ODLFYWEKSA-N
MW343.45 g/mol
LogP3.64
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea (PubChem CID 7965224) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
PubChem CID7965224
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C18H21N3O2S/c1-12-5-6-13(2)14(9-12)11-19-21-18(24)20-15-7-8-16(22-3)17(10-15)23-4/h5-11H,1-4H3,(H2,20,21,24)/b19-11-
InChIKeyWTCHKXCRYNNZSM-ODLFYWEKSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.64
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-(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-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 3448507
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 2401297
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea (CID 7965224) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C\c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea?
The InChIKey is WTCHKXCRYNNZSM-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-5-6-13(2)14(9-12)11-19-21-18(24)20-15-7-8-16(22-3)17(10-15)23-4/h5-11H,1-4H3,(H2,20,21,24)/b19-11-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7965224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).