methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate

C14H19N3OS — CID 11821050

IUPACmethyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate
SMILESCCOc1ccc(/C=C/C(C)=N/N=C(/N)SC)cc1
InChIInChI=1S/C14H19N3OS/c1-4-18-13-9-7-12(8-10-13)6-5-11(2)16-17-14(15)19-3/h5-10H,4H2,1-3H3,(H2,15,17)/b6-5+,16-11+
InChIKeyPRCUVOARHFRCTN-QBUDEFGCSA-N
MW277.39 g/mol
LogP3.15
Rot. Bonds5

About methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate

methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate (PubChem CID 11821050) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate
PubChem CID11821050
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Namemethyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate
SMILESCCOc1ccc(/C=C/C(C)=N/N=C(/N)SC)cc1
InChIInChI=1S/C14H19N3OS/c1-4-18-13-9-7-12(8-10-13)6-5-11(2)16-17-14(15)19-3/h5-10H,4H2,1-3H3,(H2,15,17)/b6-5+,16-11+
InChIKeyPRCUVOARHFRCTN-QBUDEFGCSA-N
XLogP3.15
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
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CID 28639843
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
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CID 678954
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
[(4-ethoxyphenyl)methylideneamino] (E)-3-phenylprop-2-enoate
CID 679871
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate (CID 11821050) is methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate is CCOc1ccc(/C=C/C(C)=N/N=C(/N)SC)cc1.
What is the InChIKey of methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate?
The InChIKey is PRCUVOARHFRCTN-QBUDEFGCSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-18-13-9-7-12(8-10-13)6-5-11(2)16-17-14(15)19-3/h5-10H,4H2,1-3H3,(H2,15,17)/b6-5+,16-11+.
What are the key properties of methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate?
methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate has a molecular weight of 277.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate is sourced from PubChem (CID 11821050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).