1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

C15H23N3OS — CID 3959164

IUPAC1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H23N3OS/c1-4-16-15(20)18-17-11-13-5-7-14(8-6-13)19-10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,16,18,20)
InChIKeyODWQSFOBJAASAK-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.93
Rot. Bonds7

About 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (PubChem CID 3959164) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
PubChem CID3959164
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H23N3OS/c1-4-16-15(20)18-17-11-13-5-7-14(8-6-13)19-10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,16,18,20)
InChIKeyODWQSFOBJAASAK-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.93
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-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 6390033
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (CID 3959164) is 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is CCNC(=S)NN=Cc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The InChIKey is ODWQSFOBJAASAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-16-15(20)18-17-11-13-5-7-14(8-6-13)19-10-9-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,16,18,20).
What are the key properties of 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea has a molecular weight of 293.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3959164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).