1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea

C27H27N3OS — CID 3454354

IUPAC1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea
SMILESCCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H27N3OS/c1-5-18-11-8-12-23(27(2,3)4)24(18)30-26(32)29-17-22(16-28)25(31)21-14-13-19-9-6-7-10-20(19)15-21/h6-15,17H,5H2,1-4H3,(H2,29,30,32)
InChIKeyCPCDXHWTPWKWOM-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.28
Rot. Bonds5

About 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea

1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea (PubChem CID 3454354) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea.

Molecular Properties

Compound Name1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea
PubChem CID3454354
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea
SMILESCCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H27N3OS/c1-5-18-11-8-12-23(27(2,3)4)24(18)30-26(32)29-17-22(16-28)25(31)21-14-13-19-9-6-7-10-20(19)15-21/h6-15,17H,5H2,1-4H3,(H2,29,30,32)
InChIKeyCPCDXHWTPWKWOM-UHFFFAOYSA-N
XLogP6.28
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butyl-6-ethylphenyl)-2-chloroacetamide
CID 18630159
1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 136916630
4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835124
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,6-diethylanilino)prop-2-enamide
CID 108826578
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
methyl (E)-2-cyano-3-(phenylcarbamothioylamino)prop-2-enoate
CID 3004734
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea?
The IUPAC name of 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea (CID 3454354) is 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea.
What is the SMILES notation for 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea?
The canonical SMILES for 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea is CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea?
The InChIKey is CPCDXHWTPWKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-5-18-11-8-12-23(27(2,3)4)24(18)30-26(32)29-17-22(16-28)25(31)21-14-13-19-9-6-7-10-20(19)15-21/h6-15,17H,5H2,1-4H3,(H2,29,30,32).
What are the key properties of 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea?
1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea has a molecular weight of 441.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6-ethylphenyl)-3-(2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl)thiourea is sourced from PubChem (CID 3454354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).