1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea

C12H15Cl2N3OS — CID 110508385

IUPAC1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(=S)NC)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-3-4-18-11-9(13)5-8(6-10(11)14)7-16-17-12(19)15-2/h5-7H,3-4H2,1-2H3,(H2,15,17,19)/b16-7+
InChIKeyPSLIRUFZCBYYDO-FRKPEAEDSA-N
MW320.25 g/mol
LogP3.21
Rot. Bonds5

About 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 110508385) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID110508385
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(=S)NC)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-3-4-18-11-9(13)5-8(6-10(11)14)7-16-17-12(19)15-2/h5-7H,3-4H2,1-2H3,(H2,15,17,19)/b16-7+
InChIKeyPSLIRUFZCBYYDO-FRKPEAEDSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.21
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-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
CID 110508390
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 18552644
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
N'-[(Z)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-N-methyloxamide
CID 8989020
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
N'-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8989239
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea (CID 110508385) is 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea is CCCOc1c(Cl)cc(/C=N/NC(=S)NC)cc1Cl.
What is the InChIKey of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is PSLIRUFZCBYYDO-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-3-4-18-11-9(13)5-8(6-10(11)14)7-16-17-12(19)15-2/h5-7H,3-4H2,1-2H3,(H2,15,17,19)/b16-7+.
What are the key properties of 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 320.25 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110508385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).