1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea

C19H30ClN3OS — CID 110508682

IUPAC1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCCCCCCOc1ccc(/C=N/NC(=S)NCC)c(Cl)c1
InChIInChI=1S/C19H30ClN3OS/c1-3-5-6-7-8-9-10-13-24-17-12-11-16(18(20)14-17)15-22-23-19(25)21-4-2/h11-12,14-15H,3-10,13H2,1-2H3,(H2,21,23,25)/b22-15+
InChIKeyBXVCFYPUJGLQBU-PXLXIMEGSA-N
MW383.99 g/mol
LogP5.29
Rot. Bonds12

About 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 110508682) has the molecular formula C19H30ClN3OS and a molecular weight of 383.99 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID110508682
Molecular FormulaC19H30ClN3OS
Molecular Weight383.99 g/mol
Exact Mass383.18
IUPAC Name1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCCCCCCOc1ccc(/C=N/NC(=S)NCC)c(Cl)c1
InChIInChI=1S/C19H30ClN3OS/c1-3-5-6-7-8-9-10-13-24-17-12-11-16(18(20)14-17)15-22-23-19(25)21-4-2/h11-12,14-15H,3-10,13H2,1-2H3,(H2,21,23,25)/b22-15+
InChIKeyBXVCFYPUJGLQBU-PXLXIMEGSA-N
XLogP5.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.99
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506613
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507382
1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 2203820
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]pyridin-2-amine
CID 110505596
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea
CID 40631999

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea (CID 110508682) is 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea is CCCCCCCCCOc1ccc(/C=N/NC(=S)NCC)c(Cl)c1.
What is the InChIKey of 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is BXVCFYPUJGLQBU-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H30ClN3OS/c1-3-5-6-7-8-9-10-13-24-17-12-11-16(18(20)14-17)15-22-23-19(25)21-4-2/h11-12,14-15H,3-10,13H2,1-2H3,(H2,21,23,25)/b22-15+.
What are the key properties of 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 383.99 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 110508682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).