(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

C24H26N4S — CID 164589956

IUPAC(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
SMILESC=C(NCc1ccc(C)s1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1
InChIInChI=1S/C24H26N4S/c1-17-11-12-22(29-17)16-27-18(2)20-9-6-10-21(15-20)28-24(26)14-13-23(25)19-7-4-3-5-8-19/h3-15,27-28H,2,16,25-26H2,1H3/b23-13-,24-14+
InChIKeySGPARZPQOULQMH-NQGGHMMCSA-N
MW402.57 g/mol
LogP5.03
Rot. Bonds8

About (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine

(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (PubChem CID 164589956) has the molecular formula C24H26N4S and a molecular weight of 402.57 g/mol. Its IUPAC name is (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
PubChem CID164589956
Molecular FormulaC24H26N4S
Molecular Weight402.57 g/mol
Exact Mass402.19
IUPAC Name(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
SMILESC=C(NCc1ccc(C)s1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1
InChIInChI=1S/C24H26N4S/c1-17-11-12-22(29-17)16-27-18(2)20-9-6-10-21(15-20)28-24(26)14-13-23(25)19-7-4-3-5-8-19/h3-15,27-28H,2,16,25-26H2,1H3/b23-13-,24-14+
InChIKeySGPARZPQOULQMH-NQGGHMMCSA-N
XLogP5.03
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589955
(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589582
(1E,3Z)-4-cyclopropyl-1-N'-[3-[1-[(4-methylcyclopenta-1,3-dien-1-yl)methylamino]ethenyl]phenyl]buta-1,3-diene-1,1,4-triamine;ethane
CID 165128917
3-[[(1E,3Z)-1,4-diamino-4-phenylbuta-1,3-dienyl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 164589655
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-hydroxy-N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 71913402
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897612
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111898969
N-[3-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111897564
3-[[(1E,3Z)-1,4-diamino-4-(oxolan-2-yl)buta-1,3-dienyl]amino]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 165129140
N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 28731496

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The IUPAC name of (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine (CID 164589956) is (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is C=C(NCc1ccc(C)s1)c1cccc(N/C(N)=C/C=C(\N)c2ccccc2)c1.
What is the InChIKey of (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
The InChIKey is SGPARZPQOULQMH-NQGGHMMCSA-N. The full InChI is InChI=1S/C24H26N4S/c1-17-11-12-22(29-17)16-27-18(2)20-9-6-10-21(15-20)28-24(26)14-13-23(25)19-7-4-3-5-8-19/h3-15,27-28H,2,16,25-26H2,1H3/b23-13-,24-14+.
What are the key properties of (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine?
(1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine has a molecular weight of 402.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-[3-[1-[(5-methylthiophen-2-yl)methylamino]ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 164589956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).