1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

C20H25N3O3S — CID 7965645

IUPAC1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O3S/c1-13(2)15-6-8-16(9-7-15)22-20(27)23-21-12-14-10-17(24-3)19(26-5)18(11-14)25-4/h6-13H,1-5H3,(H2,22,23,27)/b21-12-
InChIKeyOICANMPXFWBVDP-MTJSOVHGSA-N
MW387.51 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 7965645) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID7965645
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O3S/c1-13(2)15-6-8-16(9-7-15)22-20(27)23-21-12-14-10-17(24-3)19(26-5)18(11-14)25-4/h6-13H,1-5H3,(H2,22,23,27)/b21-12-
InChIKeyOICANMPXFWBVDP-MTJSOVHGSA-N
XLogP4.16
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499320
2,3-dimethoxy-6-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]benzoate
CID 8979058
N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 18292993
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256473
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 7965645) is 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N\NC(=S)Nc2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is OICANMPXFWBVDP-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13(2)15-6-8-16(9-7-15)22-20(27)23-21-12-14-10-17(24-3)19(26-5)18(11-14)25-4/h6-13H,1-5H3,(H2,22,23,27)/b21-12-.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 387.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7965645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).