1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea

C21H27N3O3S — CID 6872025

IUPAC1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-4-5-12-27-18-9-6-16(7-10-18)14-22-21(28)24-23-15-17-8-11-19(25-2)20(13-17)26-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,24,28)/b23-15+
InChIKeyXXZTZNTYHILNJT-HZHRSRAPSA-N
MW401.53 g/mol
LogP3.88
Rot. Bonds10

About 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea

1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6872025) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID6872025
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-4-5-12-27-18-9-6-16(7-10-18)14-22-21(28)24-23-15-17-8-11-19(25-2)20(13-17)26-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,24,28)/b23-15+
InChIKeyXXZTZNTYHILNJT-HZHRSRAPSA-N
XLogP3.88
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea (CID 6872025) is 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea is CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is XXZTZNTYHILNJT-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-5-12-27-18-9-6-16(7-10-18)14-22-21(28)24-23-15-17-8-11-19(25-2)20(13-17)26-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,24,28)/b23-15+.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 401.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6872025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).