1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea

C18H21N3OS — CID 112538696

IUPAC1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cccc(/C=N\NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3OS/c1-2-11-22-17-10-6-9-16(12-17)14-20-21-18(23)19-13-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,19,21,23)/b20-14-
InChIKeyMDAFIIFDPWDJIT-ZHZULCJRSA-N
MW327.45 g/mol
LogP3.47
Rot. Bonds7

About 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea (PubChem CID 112538696) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
PubChem CID112538696
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cccc(/C=N\NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3OS/c1-2-11-22-17-10-6-9-16(12-17)14-20-21-18(23)19-13-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,19,21,23)/b20-14-
InChIKeyMDAFIIFDPWDJIT-ZHZULCJRSA-N
XLogP3.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.47
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-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 45057196
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538710
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
2-methyl-N-[(E)-(3-propoxyphenyl)methylideneamino]benzamide
CID 19061075
1-benzyl-3-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 5019374

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea (CID 112538696) is 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea is CCCOc1cccc(/C=N\NC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is MDAFIIFDPWDJIT-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-11-22-17-10-6-9-16(12-17)14-20-21-18(23)19-13-15-7-4-3-5-8-15/h3-10,12,14H,2,11,13H2,1H3,(H2,19,21,23)/b20-14-.
What are the key properties of 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 112538696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).