1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

C20H25N3O3S — CID 7934080

IUPAC1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCCCCOc1ccc(/C=N\NC(=S)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-4-5-12-26-18-11-6-15(13-19(18)25-3)14-21-23-20(27)22-16-7-9-17(24-2)10-8-16/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,27)/b21-14-
InChIKeyFMRNYCMXDSOBSL-STZFKDTASA-N
MW387.51 g/mol
LogP4.20
Rot. Bonds9

About 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 7934080) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID7934080
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCCCCOc1ccc(/C=N\NC(=S)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-4-5-12-26-18-11-6-15(13-19(18)25-3)14-21-23-20(27)22-16-7-9-17(24-2)10-8-16/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,27)/b21-14-
InChIKeyFMRNYCMXDSOBSL-STZFKDTASA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.20
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

2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 7934080) is 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is CCCCOc1ccc(/C=N\NC(=S)Nc2ccc(OC)cc2)cc1OC.
What is the InChIKey of 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is FMRNYCMXDSOBSL-STZFKDTASA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-5-12-26-18-11-6-15(13-19(18)25-3)14-21-23-20(27)22-16-7-9-17(24-2)10-8-16/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,27)/b21-14-.
What are the key properties of 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 387.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 7934080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).