1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea

C14H21N3OS — CID 7728683

IUPAC1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCOc1ccc(/C=N/NC(=S)NCC)cc1
InChIInChI=1S/C14H21N3OS/c1-3-5-10-18-13-8-6-12(7-9-13)11-16-17-14(19)15-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyXYJHBSVMEKKODO-LFIBNONCSA-N
MW279.41 g/mol
LogP2.68
Rot. Bonds7

About 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 7728683) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID7728683
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCCCOc1ccc(/C=N/NC(=S)NCC)cc1
InChIInChI=1S/C14H21N3OS/c1-3-5-10-18-13-8-6-12(7-9-13)11-16-17-14(19)15-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyXYJHBSVMEKKODO-LFIBNONCSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.68
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'}

Analyze 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-butyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216342
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea (CID 7728683) is 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea is CCCCOc1ccc(/C=N/NC(=S)NCC)cc1.
What is the InChIKey of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is XYJHBSVMEKKODO-LFIBNONCSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-5-10-18-13-8-6-12(7-9-13)11-16-17-14(19)15-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,15,17,19)/b16-11+.
What are the key properties of 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 279.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 7728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).