1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea

C17H18ClN3OS — CID 110508570

IUPAC1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClN3OS/c1-2-10-22-16-9-8-13(11-15(16)18)12-19-21-17(23)20-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,20,21,23)/b19-12+
InChIKeyPLPYEVZTPLENHP-XDHOZWIPSA-N
MW347.87 g/mol
LogP4.45
Rot. Bonds6

About 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 110508570) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID110508570
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCCCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClN3OS/c1-2-10-22-16-9-8-13(11-15(16)18)12-19-21-17(23)20-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,20,21,23)/b19-12+
InChIKeyPLPYEVZTPLENHP-XDHOZWIPSA-N
XLogP4.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.45
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-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]urea
CID 110540127
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6258926
1-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 22693913
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea (CID 110508570) is 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea is CCCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is PLPYEVZTPLENHP-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-2-10-22-16-9-8-13(11-15(16)18)12-19-21-17(23)20-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,20,21,23)/b19-12+.
What are the key properties of 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 347.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 110508570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).