1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

C22H21N3OS — CID 7933527

IUPAC1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-17-7-5-6-10-21(17)24-22(27)25-23-15-18-11-13-20(14-12-18)26-16-19-8-3-2-4-9-19/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15-
InChIKeyLOBBHDGRQWTPQA-HAHDFKILSA-N
MW375.50 g/mol
LogP4.89
Rot. Bonds6

About 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea

1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 7933527) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID7933527
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-17-7-5-6-10-21(17)24-22(27)25-23-15-18-11-13-20(14-12-18)26-16-19-8-3-2-4-9-19/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15-
InChIKeyLOBBHDGRQWTPQA-HAHDFKILSA-N
XLogP4.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N'-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 4107522
2-methyl-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 916420
N-(2,6-dimethylphenyl)-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6176038
1-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274
1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 4546074
1-(2-methylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 7933541
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea (CID 7933527) is 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is Cc1ccccc1NC(=S)N/N=C\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is LOBBHDGRQWTPQA-HAHDFKILSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-17-7-5-6-10-21(17)24-22(27)25-23-15-18-11-13-20(14-12-18)26-16-19-8-3-2-4-9-19/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15-.
What are the key properties of 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea?
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 375.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7933527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).