1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea

C13H18ClN3OS — CID 3910074

IUPAC1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-4-15-13(19)17-16-8-10-5-6-12(11(14)7-10)18-9(2)3/h5-9H,4H2,1-3H3,(H2,15,17,19)
InChIKeyUCZNANWNYAINCF-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.95
Rot. Bonds5

About 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea

1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 3910074) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID3910074
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-4-15-13(19)17-16-8-10-5-6-12(11(14)7-10)18-9(2)3/h5-9H,4H2,1-3H3,(H2,15,17,19)
InChIKeyUCZNANWNYAINCF-UHFFFAOYSA-N
XLogP2.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.95
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-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
2-[2-chloro-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4045866
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea (CID 3910074) is 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is UCZNANWNYAINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-4-15-13(19)17-16-8-10-5-6-12(11(14)7-10)18-9(2)3/h5-9H,4H2,1-3H3,(H2,15,17,19).
What are the key properties of 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 299.83 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3910074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).