[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea

C12H16ClN3O2S — CID 19617933

IUPAC[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C12H16ClN3O2S/c1-3-4-18-11-9(13)5-8(6-10(11)17-2)7-15-16-12(14)19/h5-7H,3-4H2,1-2H3,(H3,14,16,19)/b15-7+
InChIKeyRSPYDYGCYAXEKZ-VIZOYTHASA-N
MW301.80 g/mol
LogP2.30
Rot. Bonds6

About [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea

[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 19617933) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
PubChem CID19617933
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C12H16ClN3O2S/c1-3-4-18-11-9(13)5-8(6-10(11)17-2)7-15-16-12(14)19/h5-7H,3-4H2,1-2H3,(H3,14,16,19)/b15-7+
InChIKeyRSPYDYGCYAXEKZ-VIZOYTHASA-N
XLogP2.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
N'-[(Z)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-N-methyloxamide
CID 8989020
(NE)-N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
CID 19617932
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
N'-[(Z)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8989016
2-(4-bromophenyl)-N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19061551
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea (CID 19617933) is [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea is CCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is RSPYDYGCYAXEKZ-VIZOYTHASA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-3-4-18-11-9(13)5-8(6-10(11)17-2)7-15-16-12(14)19/h5-7H,3-4H2,1-2H3,(H3,14,16,19)/b15-7+.
What are the key properties of [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea?
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 301.80 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19617933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).